<?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">2025-08-26T15:03:08.000</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="1.06733465"
                        xFract="0.13799131"
                        y3="0.61547028"
                        yFract="0.13722493"
                        z3="5.32786432"
                        zFract="0.24709891"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35110522"
                        xFract="0.13827807"
                        y3="2.84758295"
                        yFract="0.6348956"
                        z3="5.55428812"
                        zFract="0.25034249"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65340274"
                        xFract="0.63772482"
                        y3="0.61752872"
                        yFract="0.13768388"
                        z3="5.48723809"
                        zFract="0.24714775"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93703156"
                        xFract="0.63824329"
                        y3="2.84730833"
                        yFract="0.63483437"
                        z3="5.71259539"
                        zFract="0.25034535"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2278495"
                        xFract="0.28843081"
                        y3="1.28105886"
                        yFract="0.28562421"
                        z3="7.54303808"
                        zFract="0.34708316"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51208226"
                        xFract="0.29059165"
                        y3="3.49710193"
                        yFract="0.77971201"
                        z3="7.80274756"
                        zFract="0.35192165"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81810392"
                        xFract="0.7891677"
                        y3="1.28137017"
                        yFract="0.28569362"
                        z3="7.70147827"
                        zFract="0.34707882"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09852194"
                        xFract="0.79011088"
                        y3="3.50173658"
                        yFract="0.78074535"
                        z3="7.95304712"
                        zFract="0.35153727"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.36004665"
                        xFract="0.41139308"
                        y3="2.14475797"
                        yFract="0.47819411"
                        z3="10.55616312"
                        zFract="0.48444133"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="5.94950844"
                        xFract="0.93019067"
                        y3="1.98107167"
                        yFract="0.4416987"
                        z3="10.6428016"
                        zFract="0.48132775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.6380036"
                        xFract="0.61587884"
                        y3="4.26887824"
                        yFract="0.95178685"
                        z3="9.93291607"
                        zFract="0.4449349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9633461"
                        xFract="0.48552539"
                        y3="4.26818085"
                        yFract="0.95163136"
                        z3="9.77516652"
                        zFract="0.43944497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 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="1.06733463"
                        xFract="0.13799131"
                        y3="0.61547026"
                        yFract="0.13722493"
                        z3="5.32786429"
                        zFract="0.24709891"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35110525"
                        xFract="0.13827807"
                        y3="2.84758297"
                        yFract="0.6348956"
                        z3="5.55428806"
                        zFract="0.25034249"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65340275"
                        xFract="0.63772482"
                        y3="0.61752874"
                        yFract="0.13768388"
                        z3="5.48723812"
                        zFract="0.24714775"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93703156"
                        xFract="0.63824329"
                        y3="2.84730833"
                        yFract="0.63483437"
                        z3="5.71259534"
                        zFract="0.25034535"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22784951"
                        xFract="0.28843081"
                        y3="1.28105884"
                        yFract="0.28562421"
                        z3="7.543038"
                        zFract="0.34708316"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51208228"
                        xFract="0.29059165"
                        y3="3.49710194"
                        yFract="0.77971201"
                        z3="7.80274764"
                        zFract="0.35192165"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81810395"
                        xFract="0.7891677"
                        y3="1.28137018"
                        yFract="0.28569362"
                        z3="7.7014783"
                        zFract="0.34707882"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09852192"
                        xFract="0.79011088"
                        y3="3.50173658"
                        yFract="0.78074535"
                        z3="7.95304721"
                        zFract="0.35153727"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.36004666"
                        xFract="0.41139308"
                        y3="2.14475796"
                        yFract="0.47819411"
                        z3="10.55616308"
                        zFract="0.48444133"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="5.9495084"
                        xFract="0.93019067"
                        y3="1.98107165"
                        yFract="0.44169869"
                        z3="10.64280166"
                        zFract="0.48132775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.63800358"
                        xFract="0.61587884"
                        y3="4.26887822"
                        yFract="0.95178685"
                        z3="9.93291599"
                        zFract="0.4449349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9633461"
                        xFract="0.48552539"
                        y3="4.26818085"
                        yFract="0.95163136"
                        z3="9.77516652"
                        zFract="0.43944497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 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">192.0000</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 2</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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                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06733"
                           xFract="0.13799044"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.32786"
                           zFract="0.24709872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35111"
                           xFract="0.13827932"
                           y3="2.84758"
                           yFract="0.63489494"
                           z3="5.55429"
                           zFract="0.25034257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6534"
                           xFract="0.63772415"
                           y3="0.61753"
                           yFract="0.13768416"
                           z3="5.48724"
                           zFract="0.24714785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93703"
                           xFract="0.6382428"
                           y3="2.84731"
                           yFract="0.63483474"
                           z3="5.7126"
                           zFract="0.25034557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22785"
                           xFract="0.28843078"
                           y3="1.28106"
                           yFract="0.28562446"
                           z3="7.54304"
                           zFract="0.34708325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51208"
                           xFract="0.29059143"
                           y3="3.4971"
                           yFract="0.77971158"
                           z3="7.80275"
                           zFract="0.35192177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8181"
                           xFract="0.78916696"
                           y3="1.28137"
                           yFract="0.28569358"
                           z3="7.70148"
                           zFract="0.34707891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09852"
                           xFract="0.79011013"
                           y3="3.50174"
                           yFract="0.78074611"
                           z3="7.95305"
                           zFract="0.35153741"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36005"
                           xFract="0.4113935"
                           y3="2.14476"
                           yFract="0.47819456"
                           z3="10.55616"
                           zFract="0.48444117"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94951"
                           xFract="0.93019116"
                           y3="1.98107"
                           yFract="0.44169833"
                           z3="10.6428"
                           zFract="0.48132767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.6380"
                           xFract="0.61587795"
                           y3="4.26888"
                           yFract="0.95178724"
                           z3="9.93292"
                           zFract="0.44493509"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.96335"
                           xFract="0.48552624"
                           y3="4.26818"
                           yFract="0.95163117"
                           z3="9.77517"
                           zFract="0.43944512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06729"
                           xFract="0.13811598"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.33108"
                           zFract="0.24725266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35092"
                           xFract="0.13810931"
                           y3="2.84878"
                           yFract="0.63516249"
                           z3="5.55451"
                           zFract="0.25035149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65311"
                           xFract="0.63780691"
                           y3="0.61628"
                           yFract="0.13740547"
                           z3="5.49031"
                           zFract="0.24729552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93709"
                           xFract="0.63810558"
                           y3="2.84865"
                           yFract="0.63513351"
                           z3="5.71252"
                           zFract="0.25033939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22727"
                           xFract="0.28837418"
                           y3="1.28056"
                           yFract="0.28551299"
                           z3="7.54078"
                           zFract="0.3469792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51083"
                           xFract="0.29025536"
                           y3="3.49795"
                           yFract="0.7799011"
                           z3="7.79916"
                           zFract="0.3517547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8189"
                           xFract="0.7894971"
                           y3="1.27979"
                           yFract="0.28534131"
                           z3="7.70028"
                           zFract="0.34702266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09934"
                           xFract="0.79012872"
                           y3="3.5030"
                           yFract="0.78102704"
                           z3="7.94867"
                           zFract="0.35132642"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36125"
                           xFract="0.41108129"
                           y3="2.14966"
                           yFract="0.47928706"
                           z3="10.55862"
                           zFract="0.48454551"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95139"
                           xFract="0.93146088"
                           y3="1.97291"
                           yFract="0.43987898"
                           z3="10.64641"
                           zFract="0.48150609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.65594"
                           xFract="0.61914525"
                           y3="4.27069"
                           yFract="0.9521908"
                           z3="9.9375"
                           zFract="0.44509625"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94297"
                           xFract="0.48143404"
                           y3="4.26955"
                           yFract="0.95193663"
                           z3="9.76962"
                           zFract="0.43923996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06726"
                           xFract="0.13821125"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.33355"
                           zFract="0.24737073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35077"
                           xFract="0.13797814"
                           y3="2.8497"
                           yFract="0.63536762"
                           z3="5.55467"
                           zFract="0.25035793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65288"
                           xFract="0.63786906"
                           y3="0.61532"
                           yFract="0.13719142"
                           z3="5.49267"
                           zFract="0.24740906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93713"
                           xFract="0.63799892"
                           y3="2.84968"
                           yFract="0.63536316"
                           z3="5.71246"
                           zFract="0.25033472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22683"
                           xFract="0.28833132"
                           y3="1.28018"
                           yFract="0.28542826"
                           z3="7.53904"
                           zFract="0.34689906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50987"
                           xFract="0.28999647"
                           y3="3.49861"
                           yFract="0.78004825"
                           z3="7.7964"
                           zFract="0.35162623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81951"
                           xFract="0.78975053"
                           y3="1.27857"
                           yFract="0.2850693"
                           z3="7.69935"
                           zFract="0.34697909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09997"
                           xFract="0.79014167"
                           y3="3.50398"
                           yFract="0.78124554"
                           z3="7.9453"
                           zFract="0.35116407"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36217"
                           xFract="0.41084045"
                           y3="2.15343"
                           yFract="0.48012762"
                           z3="10.5605"
                           zFract="0.4846252"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95283"
                           xFract="0.93243675"
                           y3="1.96663"
                           yFract="0.43847879"
                           z3="10.64918"
                           zFract="0.48164302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66973"
                           xFract="0.62165688"
                           y3="4.27208"
                           yFract="0.95250071"
                           z3="9.94102"
                           zFract="0.4452201"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92729"
                           xFract="0.47828602"
                           y3="4.2706"
                           yFract="0.95217073"
                           z3="9.76536"
                           zFract="0.4390826"/>
                  </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"/>
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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="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0672"
                           xFract="0.13836402"
                           y3="0.61188"
                           yFract="0.13642444"
                           z3="5.33756"
                           zFract="0.24756244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35054"
                           xFract="0.13777263"
                           y3="2.85115"
                           yFract="0.63569091"
                           z3="5.55476"
                           zFract="0.25036041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65251"
                           xFract="0.63796524"
                           y3="0.61381"
                           yFract="0.13685476"
                           z3="5.49648"
                           zFract="0.24759229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93719"
                           xFract="0.63783171"
                           y3="2.85129"
                           yFract="0.63572212"
                           z3="5.7122"
                           zFract="0.2503196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22607"
                           xFract="0.28826658"
                           y3="1.27944"
                           yFract="0.28526327"
                           z3="7.53631"
                           zFract="0.34677377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50835"
                           xFract="0.28959043"
                           y3="3.49962"
                           yFract="0.78027344"
                           z3="7.79165"
                           zFract="0.35140497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82056"
                           xFract="0.79016454"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.69779"
                           zFract="0.34690568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10077"
                           xFract="0.79008532"
                           y3="3.50588"
                           yFract="0.78166916"
                           z3="7.93998"
                           zFract="0.35090775"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36386"
                           xFract="0.41042417"
                           y3="2.16012"
                           yFract="0.48161922"
                           z3="10.56416"
                           zFract="0.48478172"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95524"
                           xFract="0.93409992"
                           y3="1.95585"
                           yFract="0.43607529"
                           z3="10.65429"
                           zFract="0.48189501"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66763"
                           xFract="0.62100988"
                           y3="4.27425"
                           yFract="0.95298454"
                           z3="9.94059"
                           zFract="0.44520226"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.9263"
                           xFract="0.47790249"
                           y3="4.27233"
                           yFract="0.95255645"
                           z3="9.76343"
                           zFract="0.43899157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06701"
                           xFract="0.1388193"
                           y3="0.60745"
                           yFract="0.13543673"
                           z3="5.34962"
                           zFract="0.24813901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34985"
                           xFract="0.13715611"
                           y3="2.8555"
                           yFract="0.63666078"
                           z3="5.55504"
                           zFract="0.25036834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6514"
                           xFract="0.63825264"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.50791"
                           zFract="0.24814196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93738"
                           xFract="0.6373309"
                           y3="2.85613"
                           yFract="0.63680125"
                           z3="5.71142"
                           zFract="0.25027419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22381"
                           xFract="0.28807288"
                           y3="1.27725"
                           yFract="0.28477499"
                           z3="7.52812"
                           zFract="0.3463978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50378"
                           xFract="0.28836929"
                           y3="3.50266"
                           yFract="0.78095123"
                           z3="7.7774"
                           zFract="0.3507412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82368"
                           xFract="0.79139967"
                           y3="1.27098"
                           yFract="0.28337703"
                           z3="7.6931"
                           zFract="0.34668505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10317"
                           xFract="0.78991625"
                           y3="3.51158"
                           yFract="0.78294003"
                           z3="7.92404"
                           zFract="0.35013974"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36893"
                           xFract="0.40917311"
                           y3="2.18021"
                           yFract="0.48609848"
                           z3="10.57513"
                           zFract="0.48525077"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96245"
                           xFract="0.93908558"
                           y3="1.92351"
                           yFract="0.42886478"
                           z3="10.66962"
                           zFract="0.48265102"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66131"
                           xFract="0.61906392"
                           y3="4.28077"
                           yFract="0.95443823"
                           z3="9.93931"
                           zFract="0.44514926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92335"
                           xFract="0.47675798"
                           y3="4.2775"
                           yFract="0.95370915"
                           z3="9.75764"
                           zFract="0.43871845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06665"
                           xFract="0.13973482"
                           y3="0.59858"
                           yFract="0.13345908"
                           z3="5.37374"
                           zFract="0.24929211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34845"
                           xFract="0.13592032"
                           y3="2.86419"
                           yFract="0.6385983"
                           z3="5.55558"
                           zFract="0.25038333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64918"
                           xFract="0.63882968"
                           y3="0.60023"
                           yFract="0.13382697"
                           z3="5.53078"
                           zFract="0.24924181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93775"
                           xFract="0.63632846"
                           y3="2.8658"
                           yFract="0.63895726"
                           z3="5.70986"
                           zFract="0.25018342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21927"
                           xFract="0.28768162"
                           y3="1.27287"
                           yFract="0.28379843"
                           z3="7.51173"
                           zFract="0.34564543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49466"
                           xFract="0.28593087"
                           y3="3.50874"
                           yFract="0.78230683"
                           z3="7.7489"
                           zFract="0.3494136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82992"
                           xFract="0.79387105"
                           y3="1.25959"
                           yFract="0.28083752"
                           z3="7.68373"
                           zFract="0.34624428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10798"
                           xFract="0.78957895"
                           y3="3.52299"
                           yFract="0.785484"
                           z3="7.89215"
                           zFract="0.34860321"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37906"
                           xFract="0.40667127"
                           y3="2.22037"
                           yFract="0.49505253"
                           z3="10.59707"
                           zFract="0.48618893"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97688"
                           xFract="0.94905882"
                           y3="1.85883"
                           yFract="0.41444376"
                           z3="10.70026"
                           zFract="0.48416207"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64868"
                           xFract="0.61517281"
                           y3="4.29382"
                           yFract="0.95734785"
                           z3="9.93674"
                           zFract="0.44504273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91745"
                           xFract="0.47446784"
                           y3="4.28785"
                           yFract="0.95601678"
                           z3="9.74606"
                           zFract="0.43817219"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06647"
                           xFract="0.14018869"
                           y3="0.59418"
                           yFract="0.13247806"
                           z3="5.38572"
                           zFract="0.24986483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34776"
                           xFract="0.13530714"
                           y3="2.86851"
                           yFract="0.63956148"
                           z3="5.55585"
                           zFract="0.25039083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64808"
                           xFract="0.63911568"
                           y3="0.59574"
                           yFract="0.13282588"
                           z3="5.54214"
                           zFract="0.2497881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93793"
                           xFract="0.63582905"
                           y3="2.87061"
                           yFract="0.6400297"
                           z3="5.70909"
                           zFract="0.25013856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21702"
                           xFract="0.28748874"
                           y3="1.27069"
                           yFract="0.28331238"
                           z3="7.50359"
                           zFract="0.34527176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49012"
                           xFract="0.28471775"
                           y3="3.51176"
                           yFract="0.78298017"
                           z3="7.73474"
                           zFract="0.34875401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83302"
                           xFract="0.79509898"
                           y3="1.25393"
                           yFract="0.27957557"
                           z3="7.67907"
                           zFract="0.34602507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11036"
                           xFract="0.78940935"
                           y3="3.52866"
                           yFract="0.78674818"
                           z3="7.87631"
                           zFract="0.34784002"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38409"
                           xFract="0.40542692"
                           y3="2.24033"
                           yFract="0.4995028"
                           z3="10.60797"
                           zFract="0.48665501"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98405"
                           xFract="0.95401453"
                           y3="1.82669"
                           yFract="0.40727784"
                           z3="10.71549"
                           zFract="0.48491314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64241"
                           xFract="0.61323984"
                           y3="4.30031"
                           yFract="0.95879486"
                           z3="9.93546"
                           zFract="0.44498964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91452"
                           xFract="0.47332942"
                           y3="4.2930"
                           yFract="0.95716503"
                           z3="9.74031"
                           zFract="0.43790094"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06612"
                           xFract="0.13985892"
                           y3="0.59654"
                           yFract="0.13300425"
                           z3="5.37921"
                           zFract="0.24955496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3485"
                           xFract="0.13584114"
                           y3="2.86499"
                           yFract="0.63877667"
                           z3="5.54765"
                           zFract="0.25000795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64899"
                           xFract="0.63878073"
                           y3="0.60034"
                           yFract="0.13385149"
                           z3="5.53628"
                           zFract="0.2495015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93725"
                           xFract="0.63618626"
                           y3="2.86621"
                           yFract="0.63904868"
                           z3="5.70382"
                           zFract="0.2498994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21645"
                           xFract="0.28698094"
                           y3="1.27427"
                           yFract="0.28411057"
                           z3="7.50714"
                           zFract="0.34543481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49133"
                           xFract="0.28552365"
                           y3="3.50661"
                           yFract="0.78183192"
                           z3="7.73237"
                           zFract="0.34864738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83218"
                           xFract="0.79427687"
                           y3="1.25987"
                           yFract="0.28089995"
                           z3="7.68277"
                           zFract="0.34619202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10731"
                           xFract="0.78899961"
                           y3="3.52704"
                           yFract="0.78638699"
                           z3="7.87347"
                           zFract="0.34771762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3886"
                           xFract="0.40551584"
                           y3="2.24738"
                           yFract="0.50107466"
                           z3="10.61218"
                           zFract="0.48682872"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98207"
                           xFract="0.95470349"
                           y3="1.81704"
                           yFract="0.40512628"
                           z3="10.72327"
                           zFract="0.4853018"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.63319"
                           xFract="0.61127521"
                           y3="4.30195"
                           yFract="0.95916051"
                           z3="9.93285"
                           zFract="0.44489044"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92461"
                           xFract="0.47529121"
                           y3="4.2929"
                           yFract="0.95714273"
                           z3="9.73984"
                           zFract="0.43784983"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06604"
                           xFract="0.13978459"
                           y3="0.59707"
                           yFract="0.13312241"
                           z3="5.37774"
                           zFract="0.24948499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34867"
                           xFract="0.13596174"
                           y3="2.8642"
                           yFract="0.63860053"
                           z3="5.5458"
                           zFract="0.24992155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64919"
                           xFract="0.63870389"
                           y3="0.60138"
                           yFract="0.13408337"
                           z3="5.53496"
                           zFract="0.24943694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9371"
                           xFract="0.63626721"
                           y3="2.86522"
                           yFract="0.63882795"
                           z3="5.70263"
                           zFract="0.24984537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21632"
                           xFract="0.28686585"
                           y3="1.27508"
                           yFract="0.28429117"
                           z3="7.50794"
                           zFract="0.34547155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4916"
                           xFract="0.28570468"
                           y3="3.50545"
                           yFract="0.78157329"
                           z3="7.73183"
                           zFract="0.34862308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83199"
                           xFract="0.79409021"
                           y3="1.26122"
                           yFract="0.28120095"
                           z3="7.68361"
                           zFract="0.34622992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10662"
                           xFract="0.7889062"
                           y3="3.52668"
                           yFract="0.78630672"
                           z3="7.87283"
                           zFract="0.34769004"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38961"
                           xFract="0.4055334"
                           y3="2.24898"
                           yFract="0.5014314"
                           z3="10.61313"
                           zFract="0.48686793"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98163"
                           xFract="0.95486165"
                           y3="1.81485"
                           yFract="0.404638"
                           z3="10.72503"
                           zFract="0.48538971"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.6311"
                           xFract="0.61083006"
                           y3="4.30232"
                           yFract="0.95924301"
                           z3="9.93226"
                           zFract="0.44486804"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.9269"
                           xFract="0.47573616"
                           y3="4.29288"
                           yFract="0.95713827"
                           z3="9.73974"
                           zFract="0.43783854"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06582"
                           xFract="0.13956325"
                           y3="0.59868"
                           yFract="0.13348138"
                           z3="5.37319"
                           zFract="0.24926841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34908"
                           xFract="0.13630756"
                           y3="2.8618"
                           yFract="0.63806543"
                           z3="5.54037"
                           zFract="0.24966836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64978"
                           xFract="0.63847921"
                           y3="0.60443"
                           yFract="0.1347634"
                           z3="5.53081"
                           zFract="0.24923448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93669"
                           xFract="0.63651447"
                           y3="2.86228"
                           yFract="0.63817245"
                           z3="5.69905"
                           zFract="0.24968267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2159"
                           xFract="0.28651477"
                           y3="1.27751"
                           yFract="0.28483296"
                           z3="7.51037"
                           zFract="0.34558328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49242"
                           xFract="0.28622749"
                           y3="3.50217"
                           yFract="0.78084198"
                           z3="7.73046"
                           zFract="0.34856159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83132"
                           xFract="0.79351865"
                           y3="1.2652"
                           yFract="0.28208833"
                           z3="7.68617"
                           zFract="0.34634591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10465"
                           xFract="0.78864862"
                           y3="3.52557"
                           yFract="0.78605924"
                           z3="7.87098"
                           zFract="0.34761035"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39202"
                           xFract="0.40557618"
                           y3="2.25279"
                           yFract="0.50228088"
                           z3="10.61575"
                           zFract="0.48697814"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98034"
                           xFract="0.95518201"
                           y3="1.80972"
                           yFract="0.40349422"
                           z3="10.73002"
                           zFract="0.48563727"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.63336"
                           xFract="0.61115703"
                           y3="4.30331"
                           yFract="0.95946374"
                           z3="9.93293"
                           zFract="0.44489145"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92593"
                           xFract="0.47559972"
                           y3="4.29242"
                           yFract="0.95703571"
                           z3="9.73757"
                           zFract="0.43773979"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06515"
                           xFract="0.13890062"
                           y3="0.60348"
                           yFract="0.13455158"
                           z3="5.35956"
                           zFract="0.24861968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35033"
                           xFract="0.13734887"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.52409"
                           zFract="0.24890918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65154"
                           xFract="0.63780325"
                           y3="0.61358"
                           yFract="0.13680347"
                           z3="5.51838"
                           zFract="0.24862805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.63725513"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.68834"
                           zFract="0.24919596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21462"
                           xFract="0.28545655"
                           y3="1.28481"
                           yFract="0.28646056"
                           z3="7.51765"
                           zFract="0.34591803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49486"
                           xFract="0.28779318"
                           y3="3.49232"
                           yFract="0.77864583"
                           z3="7.72634"
                           zFract="0.34837675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8293"
                           xFract="0.79180204"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.69387"
                           zFract="0.34669485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09877"
                           xFract="0.78788279"
                           y3="3.52223"
                           yFract="0.78531455"
                           z3="7.86544"
                           zFract="0.34737169"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39925"
                           xFract="0.4057034"
                           y3="2.26423"
                           yFract="0.50483153"
                           z3="10.62359"
                           zFract="0.48730783"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97648"
                           xFract="0.956145"
                           y3="1.79433"
                           yFract="0.40006287"
                           z3="10.74498"
                           zFract="0.48637947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64014"
                           xFract="0.61214017"
                           y3="4.30626"
                           yFract="0.96012147"
                           z3="9.93495"
                           zFract="0.4449622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92303"
                           xFract="0.47519455"
                           y3="4.29102"
                           yFract="0.95672357"
                           z3="9.73109"
                           zFract="0.43744497"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06511"
                           xFract="0.13885513"
                           y3="0.60382"
                           yFract="0.13462739"
                           z3="5.35862"
                           zFract="0.2485749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35041"
                           xFract="0.13741987"
                           y3="2.8541"
                           yFract="0.63634864"
                           z3="5.52297"
                           zFract="0.24885698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65167"
                           xFract="0.63775842"
                           y3="0.61421"
                           yFract="0.13694394"
                           z3="5.51752"
                           zFract="0.24858607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93537"
                           xFract="0.63730548"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.6876"
                           zFract="0.24916235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21454"
                           xFract="0.28538556"
                           y3="1.28531"
                           yFract="0.28657204"
                           z3="7.51815"
                           zFract="0.345941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49503"
                           xFract="0.28790157"
                           y3="3.49164"
                           yFract="0.77849422"
                           z3="7.72606"
                           zFract="0.34836419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82916"
                           xFract="0.79168279"
                           y3="1.27797"
                           yFract="0.28493552"
                           z3="7.6944"
                           zFract="0.34671886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09836"
                           xFract="0.78782907"
                           y3="3.5220"
                           yFract="0.78526327"
                           z3="7.86506"
                           zFract="0.34735534"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39975"
                           xFract="0.40571232"
                           y3="2.26502"
                           yFract="0.50500767"
                           z3="10.62413"
                           zFract="0.48733053"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97622"
                           xFract="0.95621246"
                           y3="1.79327"
                           yFract="0.39982654"
                           z3="10.74601"
                           zFract="0.48643056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64061"
                           xFract="0.61220771"
                           y3="4.30647"
                           yFract="0.96016829"
                           z3="9.93509"
                           zFract="0.4449671"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92283"
                           xFract="0.47516699"
                           y3="4.29092"
                           yFract="0.95670127"
                           z3="9.73064"
                           zFract="0.4374245"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06501"
                           xFract="0.1388569"
                           y3="0.60363"
                           yFract="0.13458503"
                           z3="5.35842"
                           zFract="0.24856608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35004"
                           xFract="0.1373661"
                           y3="2.85394"
                           yFract="0.63631296"
                           z3="5.52168"
                           zFract="0.24879749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65158"
                           xFract="0.63774324"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.51705"
                           zFract="0.2485642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93551"
                           xFract="0.63734143"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.68626"
                           zFract="0.2490989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21391"
                           xFract="0.28521489"
                           y3="1.28575"
                           yFract="0.28667014"
                           z3="7.51808"
                           zFract="0.34593878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49468"
                           xFract="0.2878128"
                           y3="3.49183"
                           yFract="0.77853658"
                           z3="7.72421"
                           zFract="0.34827766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82913"
                           xFract="0.79164923"
                           y3="1.27822"
                           yFract="0.28499126"
                           z3="7.69485"
                           zFract="0.34673974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09818"
                           xFract="0.78768876"
                           y3="3.52295"
                           yFract="0.78547508"
                           z3="7.86282"
                           zFract="0.34724866"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3983"
                           xFract="0.40538868"
                           y3="2.26541"
                           yFract="0.50509462"
                           z3="10.62559"
                           zFract="0.4874029"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9768"
                           xFract="0.9564612"
                           y3="1.79204"
                           yFract="0.3995523"
                           z3="10.74989"
                           zFract="0.48661388"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64171"
                           xFract="0.61238261"
                           y3="4.30681"
                           yFract="0.9602441"
                           z3="9.93534"
                           zFract="0.44497514"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.9242"
                           xFract="0.47551293"
                           y3="4.29019"
                           yFract="0.95653851"
                           z3="9.72976"
                           zFract="0.43738027"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06473"
                           xFract="0.13886385"
                           y3="0.60308"
                           yFract="0.1344624"
                           z3="5.35782"
                           zFract="0.24853952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34893"
                           xFract="0.13720593"
                           y3="2.85345"
                           yFract="0.63620371"
                           z3="5.51779"
                           zFract="0.2486181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65132"
                           xFract="0.63770075"
                           y3="0.61412"
                           yFract="0.13692387"
                           z3="5.51563"
                           zFract="0.24849812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93594"
                           xFract="0.63745122"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.68225"
                           zFract="0.24890899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21205"
                           xFract="0.28471092"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.51786"
                           zFract="0.34593161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49363"
                           xFract="0.28754539"
                           y3="3.49241"
                           yFract="0.7786659"
                           z3="7.71865"
                           zFract="0.34801756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82905"
                           xFract="0.79154935"
                           y3="1.27898"
                           yFract="0.28516071"
                           z3="7.69622"
                           zFract="0.3468033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09764"
                           xFract="0.78726784"
                           y3="3.5258"
                           yFract="0.78611052"
                           z3="7.85611"
                           zFract="0.34692908"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39395"
                           xFract="0.40441442"
                           y3="2.26661"
                           yFract="0.50536218"
                           z3="10.62999"
                           zFract="0.4876209"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97854"
                           xFract="0.9572063"
                           y3="1.78836"
                           yFract="0.39873181"
                           z3="10.76151"
                           zFract="0.48716288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64501"
                           xFract="0.61290731"
                           y3="4.30783"
                           yFract="0.96047151"
                           z3="9.9361"
                           zFract="0.44499975"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.92828"
                           xFract="0.47654382"
                           y3="4.28801"
                           yFract="0.95605246"
                           z3="9.7271"
                           zFract="0.43724672"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06415"
                           xFract="0.138875"
                           y3="0.60197"
                           yFract="0.13421492"
                           z3="5.35661"
                           zFract="0.24848599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34671"
                           xFract="0.13688558"
                           y3="2.85247"
                           yFract="0.63598521"
                           z3="5.51003"
                           zFract="0.24826026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65079"
                           xFract="0.63761494"
                           y3="0.61397"
                           yFract="0.13689043"
                           z3="5.5128"
                           zFract="0.24836647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9368"
                           xFract="0.63766968"
                           y3="2.85207"
                           yFract="0.63589603"
                           z3="5.67422"
                           zFract="0.24852868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20832"
                           xFract="0.28370104"
                           y3="1.28965"
                           yFract="0.28753969"
                           z3="7.51744"
                           zFract="0.34591823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49154"
                           xFract="0.2870125"
                           y3="3.49357"
                           yFract="0.77892453"
                           z3="7.70754"
                           zFract="0.34749783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82889"
                           xFract="0.79135072"
                           y3="1.28049"
                           yFract="0.28549738"
                           z3="7.69894"
                           zFract="0.34692949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09655"
                           xFract="0.78642517"
                           y3="3.53149"
                           yFract="0.78737916"
                           z3="7.84267"
                           zFract="0.34628903"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38525"
                           xFract="0.40246813"
                           y3="2.26899"
                           yFract="0.50589282"
                           z3="10.63878"
                           zFract="0.48805648"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98202"
                           xFract="0.95869762"
                           y3="1.78099"
                           yFract="0.3970886"
                           z3="10.78476"
                           zFract="0.48826138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.65161"
                           xFract="0.6139556"
                           y3="4.30988"
                           yFract="0.96092858"
                           z3="9.93763"
                           zFract="0.44504942"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.93646"
                           xFract="0.47860838"
                           y3="4.28366"
                           yFract="0.95508258"
                           z3="9.72178"
                           zFract="0.43697955"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06301"
                           xFract="0.13890005"
                           y3="0.59976"
                           yFract="0.13372217"
                           z3="5.35419"
                           zFract="0.24837887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34227"
                           xFract="0.13624599"
                           y3="2.8505"
                           yFract="0.63554598"
                           z3="5.49449"
                           zFract="0.24754366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64974"
                           xFract="0.63744304"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.50713"
                           zFract="0.24810263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93851"
                           xFract="0.63810578"
                           y3="2.85112"
                           yFract="0.63568422"
                           z3="5.65816"
                           zFract="0.24776811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20085"
                           xFract="0.28167935"
                           y3="1.29485"
                           yFract="0.28869908"
                           z3="7.51659"
                           zFract="0.34589102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48736"
                           xFract="0.28594672"
                           y3="3.49589"
                           yFract="0.7794418"
                           z3="7.68532"
                           zFract="0.34645835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82856"
                           xFract="0.7909504"
                           y3="1.28352"
                           yFract="0.28617295"
                           z3="7.70438"
                           zFract="0.34718187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09438"
                           xFract="0.78474175"
                           y3="3.54287"
                           yFract="0.78991643"
                           z3="7.8158"
                           zFract="0.34500938"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36784"
                           xFract="0.39857251"
                           y3="2.27376"
                           yFract="0.50695634"
                           z3="10.65637"
                           zFract="0.48892811"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98898"
                           xFract="0.96167913"
                           y3="1.76626"
                           yFract="0.3938044"
                           z3="10.83125"
                           zFract="0.49045788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66481"
                           xFract="0.6160533"
                           y3="4.31397"
                           yFract="0.96184049"
                           z3="9.94069"
                           zFract="0.44514878"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95281"
                           xFract="0.48273666"
                           y3="4.27495"
                           yFract="0.95314061"
                           z3="9.71115"
                           zFract="0.43644571"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06373"
                           xFract="0.13888376"
                           y3="0.60116"
                           yFract="0.13403432"
                           z3="5.35572"
                           zFract="0.2484466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34507"
                           xFract="0.13664959"
                           y3="2.85174"
                           yFract="0.63582245"
                           z3="5.5043"
                           zFract="0.24799604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6504"
                           xFract="0.63755065"
                           y3="0.61387"
                           yFract="0.13686813"
                           z3="5.51071"
                           zFract="0.24826922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93743"
                           xFract="0.63783035"
                           y3="2.85172"
                           yFract="0.63581799"
                           z3="5.6683"
                           zFract="0.24824832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20557"
                           xFract="0.28295614"
                           y3="1.29157"
                           yFract="0.28796777"
                           z3="7.51713"
                           zFract="0.34590834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4900"
                           xFract="0.28661926"
                           y3="3.49443"
                           yFract="0.77911628"
                           z3="7.69935"
                           zFract="0.34711468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82877"
                           xFract="0.79120313"
                           y3="1.28161"
                           yFract="0.28574709"
                           z3="7.70095"
                           zFract="0.34702273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09575"
                           xFract="0.78580515"
                           y3="3.53568"
                           yFract="0.78831336"
                           z3="7.83277"
                           zFract="0.34581756"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37883"
                           xFract="0.40103149"
                           y3="2.27075"
                           yFract="0.50628523"
                           z3="10.64526"
                           zFract="0.48837759"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98459"
                           xFract="0.95979754"
                           y3="1.77556"
                           yFract="0.39587793"
                           z3="10.8019"
                           zFract="0.48907117"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.65647"
                           xFract="0.61472748"
                           y3="4.31139"
                           yFract="0.96126525"
                           z3="9.93876"
                           zFract="0.44508615"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.94249"
                           xFract="0.48013066"
                           y3="4.28045"
                           yFract="0.95436688"
                           z3="9.71786"
                           zFract="0.43678268"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06297"
                           xFract="0.13883234"
                           y3="0.6003"
                           yFract="0.13384257"
                           z3="5.35719"
                           zFract="0.24851953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34464"
                           xFract="0.1365809"
                           y3="2.85161"
                           yFract="0.63579347"
                           z3="5.50368"
                           zFract="0.24796827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64993"
                           xFract="0.63741314"
                           y3="0.61429"
                           yFract="0.13696178"
                           z3="5.51134"
                           zFract="0.24829957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93672"
                           xFract="0.63771197"
                           y3="2.85155"
                           yFract="0.63578009"
                           z3="5.66722"
                           zFract="0.24819973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20407"
                           xFract="0.28254287"
                           y3="1.29268"
                           yFract="0.28821525"
                           z3="7.51596"
                           zFract="0.34585565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48885"
                           xFract="0.28621257"
                           y3="3.49609"
                           yFract="0.77948639"
                           z3="7.69457"
                           zFract="0.34688985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82814"
                           xFract="0.79099248"
                           y3="1.28241"
                           yFract="0.28592546"
                           z3="7.70034"
                           zFract="0.34699445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09486"
                           xFract="0.78533544"
                           y3="3.53836"
                           yFract="0.78891089"
                           z3="7.82824"
                           zFract="0.34560207"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38094"
                           xFract="0.40158602"
                           y3="2.26943"
                           yFract="0.50599092"
                           z3="10.64934"
                           zFract="0.48856608"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97939"
                           xFract="0.95884221"
                           y3="1.77511"
                           yFract="0.39577759"
                           z3="10.81214"
                           zFract="0.48956974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.65848"
                           xFract="0.61510274"
                           y3="4.31151"
                           yFract="0.96129201"
                           z3="9.9387"
                           zFract="0.44507733"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95004"
                           xFract="0.48195347"
                           y3="4.27718"
                           yFract="0.95363781"
                           z3="9.71575"
                           zFract="0.43666687"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06219"
                           xFract="0.13877817"
                           y3="0.59943"
                           yFract="0.1336486"
                           z3="5.35869"
                           zFract="0.24859396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3442"
                           xFract="0.13651139"
                           y3="2.85147"
                           yFract="0.63576225"
                           z3="5.50305"
                           zFract="0.24794007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64944"
                           xFract="0.63727065"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.51199"
                           zFract="0.24833092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9360"
                           xFract="0.63759054"
                           y3="2.85139"
                           yFract="0.63574442"
                           z3="5.66612"
                           zFract="0.24815021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20255"
                           xFract="0.28212351"
                           y3="1.29381"
                           yFract="0.2884672"
                           z3="7.51478"
                           zFract="0.34580251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48768"
                           xFract="0.28579868"
                           y3="3.49778"
                           yFract="0.77986319"
                           z3="7.68968"
                           zFract="0.34665984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8275"
                           xFract="0.79077879"
                           y3="1.28322"
                           yFract="0.28610606"
                           z3="7.69973"
                           zFract="0.34696619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09394"
                           xFract="0.78485438"
                           y3="3.54109"
                           yFract="0.78951957"
                           z3="7.82361"
                           zFract="0.34538186"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38309"
                           xFract="0.40215272"
                           y3="2.26807"
                           yFract="0.5056877"
                           z3="10.6535"
                           zFract="0.48875829"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97409"
                           xFract="0.95786865"
                           y3="1.77465"
                           yFract="0.39567503"
                           z3="10.82261"
                           zFract="0.49007946"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66052"
                           xFract="0.61548492"
                           y3="4.31162"
                           yFract="0.96131653"
                           z3="9.93864"
                           zFract="0.44506843"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95775"
                           xFract="0.48381498"
                           y3="4.27384"
                           yFract="0.95289312"
                           z3="9.71359"
                           zFract="0.43654836"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06157"
                           xFract="0.13870939"
                           y3="0.59897"
                           yFract="0.13354604"
                           z3="5.35975"
                           zFract="0.2486465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34398"
                           xFract="0.13647663"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.50321"
                           zFract="0.24794836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64905"
                           xFract="0.63714305"
                           y3="0.61519"
                           yFract="0.13716244"
                           z3="5.51256"
                           zFract="0.24835813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9353"
                           xFract="0.63747298"
                           y3="2.85123"
                           yFract="0.63570874"
                           z3="5.66603"
                           zFract="0.24814826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20163"
                           xFract="0.2818468"
                           y3="1.2947"
                           yFract="0.28866563"
                           z3="7.51405"
                           zFract="0.34576926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48693"
                           xFract="0.28551485"
                           y3="3.49903"
                           yFract="0.78014189"
                           z3="7.68715"
                           zFract="0.34654063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82682"
                           xFract="0.79055625"
                           y3="1.28404"
                           yFract="0.28628888"
                           z3="7.69901"
                           zFract="0.34693283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09318"
                           xFract="0.78454197"
                           y3="3.54258"
                           yFract="0.78985178"
                           z3="7.8216"
                           zFract="0.34528679"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38481"
                           xFract="0.40264407"
                           y3="2.26664"
                           yFract="0.50536886"
                           z3="10.65589"
                           zFract="0.4888684"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97033"
                           xFract="0.95709953"
                           y3="1.77503"
                           yFract="0.39575976"
                           z3="10.8292"
                           zFract="0.49040039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.66576"
                           xFract="0.6164913"
                           y3="4.31168"
                           yFract="0.96132991"
                           z3="9.93974"
                           zFract="0.44510507"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.95965"
                           xFract="0.48448662"
                           y3="4.2711"
                           yFract="0.95228221"
                           z3="9.71096"
                           zFract="0.43642345"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06062"
                           xFract="0.13860347"
                           y3="0.59827"
                           yFract="0.13338997"
                           z3="5.36137"
                           zFract="0.24872679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34364"
                           xFract="0.13642311"
                           y3="2.85129"
                           yFract="0.63572212"
                           z3="5.50345"
                           zFract="0.24796084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64845"
                           xFract="0.6369482"
                           y3="0.6159"
                           yFract="0.13732074"
                           z3="5.51342"
                           zFract="0.24839923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93423"
                           xFract="0.63729277"
                           y3="2.85099"
                           yFract="0.63565523"
                           z3="5.66588"
                           zFract="0.24814467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20023"
                           xFract="0.2814251"
                           y3="1.29606"
                           yFract="0.28896886"
                           z3="7.51295"
                           zFract="0.34571916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48578"
                           xFract="0.28508151"
                           y3="3.50093"
                           yFract="0.78056551"
                           z3="7.6833"
                           zFract="0.34635925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82579"
                           xFract="0.79021941"
                           y3="1.28528"
                           yFract="0.28656535"
                           z3="7.69792"
                           zFract="0.34688234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09203"
                           xFract="0.78406864"
                           y3="3.54484"
                           yFract="0.79035566"
                           z3="7.81855"
                           zFract="0.34514253"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38742"
                           xFract="0.40339077"
                           y3="2.26446"
                           yFract="0.50488281"
                           z3="10.6595"
                           zFract="0.48903472"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96462"
                           xFract="0.9559312"
                           y3="1.77561"
                           yFract="0.39588907"
                           z3="10.8392"
                           zFract="0.49088739"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.6737"
                           xFract="0.61801634"
                           y3="4.31177"
                           yFract="0.96134998"
                           z3="9.94143"
                           zFract="0.44516169"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.96252"
                           xFract="0.4855046"
                           y3="4.26693"
                           yFract="0.95135247"
                           z3="9.70698"
                           zFract="0.43623448"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06075"
                           xFract="0.13861861"
                           y3="0.59836"
                           yFract="0.13341003"
                           z3="5.36116"
                           zFract="0.24871636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34368"
                           xFract="0.13642973"
                           y3="2.8513"
                           yFract="0.63572435"
                           z3="5.50342"
                           zFract="0.2479593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64853"
                           xFract="0.63697366"
                           y3="0.61581"
                           yFract="0.13730067"
                           z3="5.51331"
                           zFract="0.24839396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93437"
                           xFract="0.63731651"
                           y3="2.85102"
                           yFract="0.63566192"
                           z3="5.6659"
                           zFract="0.24814516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20042"
                           xFract="0.28148182"
                           y3="1.29588"
                           yFract="0.28892872"
                           z3="7.51309"
                           zFract="0.34572552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48593"
                           xFract="0.28513827"
                           y3="3.50068"
                           yFract="0.78050977"
                           z3="7.68381"
                           zFract="0.34638328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82593"
                           xFract="0.79026424"
                           y3="1.28512"
                           yFract="0.28652968"
                           z3="7.69807"
                           zFract="0.34688928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09218"
                           xFract="0.78413096"
                           y3="3.54454"
                           yFract="0.79028878"
                           z3="7.81896"
                           zFract="0.34516193"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38708"
                           xFract="0.40329283"
                           y3="2.26475"
                           yFract="0.50494747"
                           z3="10.65903"
                           zFract="0.48901306"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96537"
                           xFract="0.95608398"
                           y3="1.77554"
                           yFract="0.39587347"
                           z3="10.83789"
                           zFract="0.49082358"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.67265"
                           xFract="0.61781556"
                           y3="4.31175"
                           yFract="0.96134552"
                           z3="9.94121"
                           zFract="0.44515438"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.96214"
                           xFract="0.48537005"
                           y3="4.26748"
                           yFract="0.9514751"
                           z3="9.70751"
                           zFract="0.43625964"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.06019"
                           xFract="0.13851479"
                           y3="0.59832"
                           yFract="0.13340111"
                           z3="5.36157"
                           zFract="0.24873738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34342"
                           xFract="0.1363828"
                           y3="2.85127"
                           yFract="0.63571766"
                           z3="5.50383"
                           zFract="0.24797943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6481"
                           xFract="0.63682945"
                           y3="0.61636"
                           yFract="0.1374233"
                           z3="5.51348"
                           zFract="0.2484023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93375"
                           xFract="0.63720997"
                           y3="2.8509"
                           yFract="0.63563517"
                           z3="5.66629"
                           zFract="0.24816554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19978"
                           xFract="0.2812548"
                           y3="1.29681"
                           yFract="0.28913608"
                           z3="7.51297"
                           zFract="0.34572015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48536"
                           xFract="0.28491812"
                           y3="3.50167"
                           yFract="0.7807305"
                           z3="7.68305"
                           zFract="0.34634744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82508"
                           xFract="0.78997664"
                           y3="1.28623"
                           yFract="0.28677717"
                           z3="7.69741"
                           zFract="0.34685876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09129"
                           xFract="0.78388115"
                           y3="3.54524"
                           yFract="0.79044485"
                           z3="7.81908"
                           zFract="0.34516899"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38727"
                           xFract="0.40351948"
                           y3="2.26304"
                           yFract="0.50456621"
                           z3="10.66062"
                           zFract="0.48909033"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96372"
                           xFract="0.95567058"
                           y3="1.77639"
                           yFract="0.39606298"
                           z3="10.84261"
                           zFract="0.49104947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.67521"
                           xFract="0.61834491"
                           y3="4.31144"
                           yFract="0.9612764"
                           z3="9.94131"
                           zFract="0.44515223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.96597"
                           xFract="0.48637927"
                           y3="4.26506"
                           yFract="0.95093554"
                           z3="9.70578"
                           zFract="0.43617107"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.05852"
                           xFract="0.13820526"
                           y3="0.5982"
                           yFract="0.13337436"
                           z3="5.36281"
                           zFract="0.24880086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34263"
                           xFract="0.13624118"
                           y3="2.85117"
                           yFract="0.63569537"
                           z3="5.50506"
                           zFract="0.24803987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64683"
                           xFract="0.63639844"
                           y3="0.61803"
                           yFract="0.13779564"
                           z3="5.5140"
                           zFract="0.24842769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93191"
                           xFract="0.63689534"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="5.66746"
                           zFract="0.24822663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19786"
                           xFract="0.28057486"
                           y3="1.29959"
                           yFract="0.2897559"
                           z3="7.51258"
                           zFract="0.34570266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48364"
                           xFract="0.28425796"
                           y3="3.50462"
                           yFract="0.78138823"
                           z3="7.68079"
                           zFract="0.34624092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82254"
                           xFract="0.78911352"
                           y3="1.28958"
                           yFract="0.28752408"
                           z3="7.69544"
                           zFract="0.34676761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0886"
                           xFract="0.78312786"
                           y3="3.54734"
                           yFract="0.79091306"
                           z3="7.81945"
                           zFract="0.34519069"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38783"
                           xFract="0.40419638"
                           y3="2.25792"
                           yFract="0.50342466"
                           z3="10.66539"
                           zFract="0.48932217"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95876"
                           xFract="0.95442624"
                           y3="1.77896"
                           yFract="0.39663599"
                           z3="10.85678"
                           zFract="0.4917276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.68291"
                           xFract="0.61993684"
                           y3="4.31051"
                           yFract="0.96106905"
                           z3="9.94162"
                           zFract="0.44514618"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.97746"
                           xFract="0.48940694"
                           y3="4.2578"
                           yFract="0.94931685"
                           z3="9.70061"
                           zFract="0.43590627"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.05518"
                           xFract="0.13758508"
                           y3="0.59797"
                           yFract="0.13332308"
                           z3="5.3653"
                           zFract="0.24892829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34105"
                           xFract="0.13595793"
                           y3="2.85097"
                           yFract="0.63565077"
                           z3="5.50751"
                           zFract="0.24816028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64429"
                           xFract="0.63553644"
                           y3="0.62137"
                           yFract="0.13854033"
                           z3="5.51505"
                           zFract="0.24847895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92822"
                           xFract="0.63626192"
                           y3="2.84981"
                           yFract="0.63539214"
                           z3="5.66979"
                           zFract="0.24834834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19402"
                           xFract="0.27921497"
                           y3="1.30515"
                           yFract="0.29099556"
                           z3="7.51181"
                           zFract="0.34566815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48021"
                           xFract="0.28294069"
                           y3="3.51051"
                           yFract="0.78270147"
                           z3="7.67628"
                           zFract="0.34602833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81747"
                           xFract="0.78739145"
                           y3="1.29626"
                           yFract="0.28901345"
                           z3="7.69149"
                           zFract="0.34658484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08324"
                           xFract="0.78162516"
                           y3="3.55154"
                           yFract="0.79184949"
                           z3="7.8202"
                           zFract="0.3452345"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38896"
                           xFract="0.40555323"
                           y3="2.24767"
                           yFract="0.50113932"
                           z3="10.67495"
                           zFract="0.48978678"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94883"
                           xFract="0.95193673"
                           y3="1.78409"
                           yFract="0.39777977"
                           z3="10.88512"
                           zFract="0.4930839"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.69829"
                           xFract="0.62311792"
                           y3="4.30864"
                           yFract="0.96065211"
                           z3="9.94225"
                           zFract="0.44513463"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.00045"
                           xFract="0.49546308"
                           y3="4.24329"
                           yFract="0.94608171"
                           z3="9.69026"
                           zFract="0.43537617"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.05461"
                           xFract="0.1374449"
                           y3="0.59824"
                           yFract="0.13338328"
                           z3="5.36516"
                           zFract="0.24892288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34033"
                           xFract="0.13579763"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.50775"
                           zFract="0.24817335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64362"
                           xFract="0.63536804"
                           y3="0.62172"
                           yFract="0.13861836"
                           z3="5.5149"
                           zFract="0.24847323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92777"
                           xFract="0.63615604"
                           y3="2.84998"
                           yFract="0.63543004"
                           z3="5.67003"
                           zFract="0.24836067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19315"
                           xFract="0.27890794"
                           y3="1.3064"
                           yFract="0.29127426"
                           z3="7.51218"
                           zFract="0.34568602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4794"
                           xFract="0.28264526"
                           y3="3.51176"
                           yFract="0.78298017"
                           z3="7.67647"
                           zFract="0.34603754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81632"
                           xFract="0.78701252"
                           y3="1.29767"
                           yFract="0.28932782"
                           z3="7.69106"
                           zFract="0.34656553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08204"
                           xFract="0.78130209"
                           y3="3.55236"
                           yFract="0.79203232"
                           z3="7.82133"
                           zFract="0.34528987"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38751"
                           xFract="0.40549947"
                           y3="2.24563"
                           yFract="0.50068449"
                           z3="10.67657"
                           zFract="0.48987075"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94874"
                           xFract="0.95183492"
                           y3="1.78485"
                           yFract="0.39794922"
                           z3="10.89092"
                           zFract="0.49335636"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.70244"
                           xFract="0.62396911"
                           y3="4.3082"
                           yFract="0.96055401"
                           z3="9.94257"
                           zFract="0.44513848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.00459"
                           xFract="0.49662664"
                           y3="4.24002"
                           yFract="0.94535263"
                           z3="9.68755"
                           zFract="0.43524191"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.05291"
                           xFract="0.13702739"
                           y3="0.59904"
                           yFract="0.13356164"
                           z3="5.36474"
                           zFract="0.24890665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33818"
                           xFract="0.13532089"
                           y3="2.85171"
                           yFract="0.63581576"
                           z3="5.50846"
                           zFract="0.24821212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64163"
                           xFract="0.63486559"
                           y3="0.62278"
                           yFract="0.1388547"
                           z3="5.51443"
                           zFract="0.24845504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92641"
                           xFract="0.63583647"
                           y3="2.85049"
                           yFract="0.63554375"
                           z3="5.67074"
                           zFract="0.24839722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19053"
                           xFract="0.27798605"
                           y3="1.31014"
                           yFract="0.29210813"
                           z3="7.51329"
                           zFract="0.34573967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47698"
                           xFract="0.28176092"
                           y3="3.51551"
                           yFract="0.78381626"
                           z3="7.67704"
                           zFract="0.34606513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81288"
                           xFract="0.78587879"
                           y3="1.30189"
                           yFract="0.29026871"
                           z3="7.68978"
                           zFract="0.34650805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07845"
                           xFract="0.78033816"
                           y3="3.55479"
                           yFract="0.79257411"
                           z3="7.82473"
                           zFract="0.34545648"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38317"
                           xFract="0.40534012"
                           y3="2.23951"
                           yFract="0.49931997"
                           z3="10.68145"
                           zFract="0.49012359"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94848"
                           xFract="0.95153144"
                           y3="1.78713"
                           yFract="0.39845757"
                           z3="10.90834"
                           zFract="0.49417465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.71487"
                           xFract="0.62651879"
                           y3="4.30688"
                           yFract="0.9602597"
                           z3="9.94353"
                           zFract="0.44515008"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.01701"
                           xFract="0.5001162"
                           y3="4.23022"
                           yFract="0.94316763"
                           z3="9.67944"
                           zFract="0.43484005"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.04952"
                           xFract="0.13619319"
                           y3="0.60065"
                           yFract="0.13392061"
                           z3="5.3639"
                           zFract="0.24887413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33389"
                           xFract="0.13436823"
                           y3="2.85282"
                           yFract="0.63606325"
                           z3="5.50987"
                           zFract="0.24828912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63763"
                           xFract="0.63385682"
                           y3="0.6249"
                           yFract="0.13932738"
                           z3="5.5135"
                           zFract="0.24841919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92369"
                           xFract="0.63519622"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.67216"
                           zFract="0.2484703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18529"
                           xFract="0.27614115"
                           y3="1.31763"
                           yFract="0.29377809"
                           z3="7.51552"
                           zFract="0.34584742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47213"
                           xFract="0.27999031"
                           y3="3.52301"
                           yFract="0.78548846"
                           z3="7.67819"
                           zFract="0.34612083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80599"
                           xFract="0.78361049"
                           y3="1.31032"
                           yFract="0.29214826"
                           z3="7.68722"
                           zFract="0.34639315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07128"
                           xFract="0.77841001"
                           y3="3.55967"
                           yFract="0.79366215"
                           z3="7.83152"
                           zFract="0.34578917"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37448"
                           xFract="0.40501839"
                           y3="2.22728"
                           yFract="0.49659318"
                           z3="10.6912"
                           zFract="0.4906288"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94795"
                           xFract="0.95092253"
                           y3="1.79169"
                           yFract="0.39947426"
                           z3="10.94316"
                           zFract="0.49581031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.73975"
                           xFract="0.63162202"
                           y3="4.30424"
                           yFract="0.95967109"
                           z3="9.94545"
                           zFract="0.44517322"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.04184"
                           xFract="0.50709449"
                           y3="4.21061"
                           yFract="0.93879539"
                           z3="9.66323"
                           zFract="0.43403686"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.04882"
                           xFract="0.135989"
                           y3="0.60127"
                           yFract="0.13405884"
                           z3="5.36335"
                           zFract="0.24884919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33257"
                           xFract="0.13404418"
                           y3="2.85344"
                           yFract="0.63620148"
                           z3="5.5101"
                           zFract="0.24830274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63656"
                           xFract="0.63363552"
                           y3="0.62503"
                           yFract="0.13935636"
                           z3="5.51315"
                           zFract="0.24840556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92325"
                           xFract="0.63503341"
                           y3="2.85222"
                           yFract="0.63592947"
                           z3="5.67225"
                           zFract="0.24847465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18387"
                           xFract="0.27566449"
                           y3="1.31945"
                           yFract="0.29418388"
                           z3="7.51641"
                           zFract="0.34589044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47083"
                           xFract="0.27953018"
                           y3="3.52489"
                           yFract="0.78590762"
                           z3="7.67926"
                           zFract="0.34617189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80435"
                           xFract="0.78308575"
                           y3="1.31219"
                           yFract="0.29256519"
                           z3="7.68703"
                           zFract="0.3463858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06955"
                           xFract="0.77792117"
                           y3="3.56106"
                           yFract="0.79397207"
                           z3="7.8338"
                           zFract="0.34589934"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37214"
                           xFract="0.40484698"
                           y3="2.22475"
                           yFract="0.49602909"
                           z3="10.69332"
                           zFract="0.49073973"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94846"
                           xFract="0.95099558"
                           y3="1.79192"
                           yFract="0.39952554"
                           z3="10.95135"
                           zFract="0.49619461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.74369"
                           xFract="0.63250368"
                           y3="4.30316"
                           yFract="0.95943029"
                           z3="9.94488"
                           zFract="0.44513678"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.05004"
                           xFract="0.50919178"
                           y3="4.2060"
                           yFract="0.93776755"
                           z3="9.65985"
                           zFract="0.43386154"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0472"
                           xFract="0.13551699"
                           y3="0.6027"
                           yFract="0.13437768"
                           z3="5.36207"
                           zFract="0.24879112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3295"
                           xFract="0.13329184"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.51063"
                           zFract="0.2483342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63406"
                           xFract="0.63311999"
                           y3="0.62532"
                           yFract="0.13942102"
                           z3="5.51232"
                           zFract="0.24837315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92222"
                           xFract="0.63465547"
                           y3="2.85383"
                           yFract="0.63628844"
                           z3="5.67247"
                           zFract="0.2484853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18055"
                           xFract="0.27455062"
                           y3="1.3237"
                           yFract="0.29513146"
                           z3="7.5185"
                           zFract="0.34599147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46779"
                           xFract="0.27845379"
                           y3="3.52929"
                           yFract="0.78688865"
                           z3="7.68177"
                           zFract="0.34629166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80053"
                           xFract="0.781863"
                           y3="1.31655"
                           yFract="0.2935373"
                           z3="7.68658"
                           zFract="0.34636833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0655"
                           xFract="0.77677835"
                           y3="3.5643"
                           yFract="0.79469446"
                           z3="7.83912"
                           zFract="0.34615645"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36667"
                           xFract="0.40444585"
                           y3="2.21884"
                           yFract="0.4947114"
                           z3="10.69829"
                           zFract="0.49099972"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94966"
                           xFract="0.9511676"
                           y3="1.79246"
                           yFract="0.39964594"
                           z3="10.97051"
                           zFract="0.49709363"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.75289"
                           xFract="0.63456219"
                           y3="4.30064"
                           yFract="0.95886844"
                           z3="9.94356"
                           zFract="0.44505221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.0692"
                           xFract="0.514091"
                           y3="4.19524"
                           yFract="0.93536851"
                           z3="9.65196"
                           zFract="0.43345221"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.04395"
                           xFract="0.13456992"
                           y3="0.60557"
                           yFract="0.13501757"
                           z3="5.35952"
                           zFract="0.24867547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32335"
                           xFract="0.13178411"
                           y3="2.85774"
                           yFract="0.63716021"
                           z3="5.51169"
                           zFract="0.24839713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62904"
                           xFract="0.63208395"
                           y3="0.62591"
                           yFract="0.13955256"
                           z3="5.51066"
                           zFract="0.24830838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92016"
                           xFract="0.63389848"
                           y3="2.85706"
                           yFract="0.6370086"
                           z3="5.67289"
                           zFract="0.24850565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17391"
                           xFract="0.27232178"
                           y3="1.33221"
                           yFract="0.29702884"
                           z3="7.52267"
                           zFract="0.34619303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4617"
                           xFract="0.27629907"
                           y3="3.53809"
                           yFract="0.78885069"
                           z3="7.68678"
                           zFract="0.34653075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79288"
                           xFract="0.77941335"
                           y3="1.32529"
                           yFract="0.29548596"
                           z3="7.68568"
                           zFract="0.34633337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05739"
                           xFract="0.77449076"
                           y3="3.57078"
                           yFract="0.79613923"
                           z3="7.84976"
                           zFract="0.3466707"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35572"
                           xFract="0.40364165"
                           y3="2.20702"
                           yFract="0.49207602"
                           z3="10.70821"
                           zFract="0.49151878"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95205"
                           xFract="0.95150971"
                           y3="1.79354"
                           yFract="0.39988674"
                           z3="11.00881"
                           zFract="0.49889076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.7713"
                           xFract="0.63868224"
                           y3="4.29559"
                           yFract="0.95774249"
                           z3="9.9409"
                           zFract="0.4448821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.10752"
                           xFract="0.52389054"
                           y3="4.17371"
                           yFract="0.93056819"
                           z3="9.63619"
                           zFract="0.43263405"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0460"
                           xFract="0.13516727"
                           y3="0.60376"
                           yFract="0.13461401"
                           z3="5.36113"
                           zFract="0.24874849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32723"
                           xFract="0.13273525"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.51102"
                           zFract="0.24835737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63221"
                           xFract="0.6327379"
                           y3="0.62554"
                           yFract="0.13947007"
                           z3="5.51171"
                           zFract="0.24834936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92146"
                           xFract="0.63437638"
                           y3="2.85502"
                           yFract="0.63655376"
                           z3="5.67262"
                           zFract="0.24849258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1781"
                           xFract="0.27372823"
                           y3="1.32684"
                           yFract="0.29583155"
                           z3="7.52004"
                           zFract="0.3460659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46554"
                           xFract="0.27765896"
                           y3="3.53253"
                           yFract="0.78761103"
                           z3="7.68362"
                           zFract="0.34637996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79771"
                           xFract="0.78096019"
                           y3="1.31977"
                           yFract="0.29425523"
                           z3="7.68625"
                           zFract="0.34635553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06251"
                           xFract="0.77593485"
                           y3="3.56669"
                           yFract="0.79522733"
                           z3="7.84304"
                           zFract="0.34634591"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36263"
                           xFract="0.40414903"
                           y3="2.21448"
                           yFract="0.4937393"
                           z3="10.70195"
                           zFract="0.49119122"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95054"
                           xFract="0.95129331"
                           y3="1.79286"
                           yFract="0.39973512"
                           z3="10.98463"
                           zFract="0.49775618"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.75968"
                           xFract="0.63608258"
                           y3="4.29877"
                           yFract="0.9584515"
                           z3="9.94258"
                           zFract="0.44498953"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.08333"
                           xFract="0.51770457"
                           y3="4.1873"
                           yFract="0.93359821"
                           z3="9.64615"
                           zFract="0.43315076"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0456"
                           xFract="0.13505107"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.36081"
                           zFract="0.24873397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32647"
                           xFract="0.13254945"
                           y3="2.85628"
                           yFract="0.63683469"
                           z3="5.51115"
                           zFract="0.24836511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63159"
                           xFract="0.63261026"
                           y3="0.62561"
                           yFract="0.13948568"
                           z3="5.5115"
                           zFract="0.24834113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92121"
                           xFract="0.63428362"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.67268"
                           zFract="0.24849546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17728"
                           xFract="0.27345309"
                           y3="1.32789"
                           yFract="0.29606566"
                           z3="7.52055"
                           zFract="0.34609056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46479"
                           xFract="0.2773929"
                           y3="3.53362"
                           yFract="0.78785406"
                           z3="7.68424"
                           zFract="0.34640954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79676"
                           xFract="0.78065658"
                           y3="1.32085"
                           yFract="0.29449602"
                           z3="7.68613"
                           zFract="0.34635081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06151"
                           xFract="0.77565268"
                           y3="3.56749"
                           yFract="0.7954057"
                           z3="7.84436"
                           zFract="0.3464097"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36127"
                           xFract="0.40404826"
                           y3="2.21302"
                           yFract="0.49341378"
                           z3="10.70317"
                           zFract="0.49125511"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95083"
                           xFract="0.95133382"
                           y3="1.7930"
                           yFract="0.39976634"
                           z3="10.98937"
                           zFract="0.4979786"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.76196"
                           xFract="0.63659223"
                           y3="4.29815"
                           yFract="0.95831327"
                           z3="9.94225"
                           zFract="0.44496843"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.08808"
                           xFract="0.51891831"
                           y3="4.18464"
                           yFract="0.93300514"
                           z3="9.64419"
                           zFract="0.43304908"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.04474"
                           xFract="0.13474709"
                           y3="0.60535"
                           yFract="0.13496852"
                           z3="5.35989"
                           zFract="0.24869101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32435"
                           xFract="0.13195634"
                           y3="2.85793"
                           yFract="0.63720257"
                           z3="5.51158"
                           zFract="0.24838874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62988"
                           xFract="0.63231743"
                           y3="0.62527"
                           yFract="0.13940987"
                           z3="5.5112"
                           zFract="0.24833249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92067"
                           xFract="0.63397265"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.67254"
                           zFract="0.24848731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17482"
                           xFract="0.27267652"
                           y3="1.3306"
                           yFract="0.29666988"
                           z3="7.52214"
                           zFract="0.3461681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46262"
                           xFract="0.2766513"
                           y3="3.53652"
                           yFract="0.78850064"
                           z3="7.6869"
                           zFract="0.34653638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79454"
                           xFract="0.77998416"
                           y3="1.32304"
                           yFract="0.2949843"
                           z3="7.68659"
                           zFract="0.34637524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05914"
                           xFract="0.77491017"
                           y3="3.57005"
                           yFract="0.79597647"
                           z3="7.84827"
                           zFract="0.34659662"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35952"
                           xFract="0.40401091"
                           y3="2.21031"
                           yFract="0.49280956"
                           z3="10.70598"
                           zFract="0.49139718"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95092"
                           xFract="0.95152559"
                           y3="1.79143"
                           yFract="0.39941629"
                           z3="11.00058"
                           zFract="0.4985095"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.77006"
                           xFract="0.63833922"
                           y3="4.29652"
                           yFract="0.95794984"
                           z3="9.94213"
                           zFract="0.44494212"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.09766"
                           xFract="0.5215956"
                           y3="4.17721"
                           yFract="0.93134855"
                           z3="9.63793"
                           zFract="0.43273869"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.04217"
                           xFract="0.13383819"
                           y3="0.60906"
                           yFract="0.1357957"
                           z3="5.35712"
                           zFract="0.24856162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31801"
                           xFract="0.13018088"
                           y3="2.86288"
                           yFract="0.63830622"
                           z3="5.51284"
                           zFract="0.24845818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62477"
                           xFract="0.63144502"
                           y3="0.62423"
                           yFract="0.13917799"
                           z3="5.51027"
                           zFract="0.24830512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91908"
                           xFract="0.63304775"
                           y3="2.86284"
                           yFract="0.6382973"
                           z3="5.67215"
                           zFract="0.24846423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16745"
                           xFract="0.27035097"
                           y3="1.33871"
                           yFract="0.29847808"
                           z3="7.5269"
                           zFract="0.34640026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4561"
                           xFract="0.27442566"
                           y3="3.54521"
                           yFract="0.79043816"
                           z3="7.69488"
                           zFract="0.34691693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78789"
                           xFract="0.77796996"
                           y3="1.3296"
                           yFract="0.29644692"
                           z3="7.68797"
                           zFract="0.34644854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05204"
                           xFract="0.77268346"
                           y3="3.57774"
                           yFract="0.79769103"
                           z3="7.85999"
                           zFract="0.34715685"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35425"
                           xFract="0.403895"
                           y3="2.20218"
                           yFract="0.4909969"
                           z3="10.71441"
                           zFract="0.49182343"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95118"
                           xFract="0.95209896"
                           y3="1.78672"
                           yFract="0.39836615"
                           z3="11.03422"
                           zFract="0.50010273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.79439"
                           xFract="0.64358379"
                           y3="4.29165"
                           yFract="0.95686403"
                           z3="9.94178"
                           zFract="0.44486354"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.12642"
                           xFract="0.52963021"
                           y3="4.15493"
                           yFract="0.92638101"
                           z3="9.61916"
                           zFract="0.43180792"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0415"
                           xFract="0.1335765"
                           y3="0.61025"
                           yFract="0.13606102"
                           z3="5.35752"
                           zFract="0.24858043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3171"
                           xFract="0.12979726"
                           y3="2.86475"
                           yFract="0.63872316"
                           z3="5.51407"
                           zFract="0.24851567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62381"
                           xFract="0.63125498"
                           y3="0.62427"
                           yFract="0.13918691"
                           z3="5.51118"
                           zFract="0.24835073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91807"
                           xFract="0.63265702"
                           y3="2.8646"
                           yFract="0.63868971"
                           z3="5.67261"
                           zFract="0.24848589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16539"
                           xFract="0.26975613"
                           y3="1.34048"
                           yFract="0.29887272"
                           z3="7.52756"
                           zFract="0.34643436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45452"
                           xFract="0.27392807"
                           y3="3.54694"
                           yFract="0.79082388"
                           z3="7.69717"
                           zFract="0.34702657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78677"
                           xFract="0.77766569"
                           y3="1.33039"
                           yFract="0.29662306"
                           z3="7.68873"
                           zFract="0.34648629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05077"
                           xFract="0.77216028"
                           y3="3.58024"
                           yFract="0.79824843"
                           z3="7.86267"
                           zFract="0.34728271"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35772"
                           xFract="0.40463138"
                           y3="2.20159"
                           yFract="0.49086535"
                           z3="10.71594"
                           zFract="0.49188654"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94884"
                           xFract="0.9520264"
                           y3="1.7833"
                           yFract="0.39760363"
                           z3="11.03919"
                           zFract="0.50034953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.79849"
                           xFract="0.64461856"
                           y3="4.28947"
                           yFract="0.95637798"
                           z3="9.94049"
                           zFract="0.44479453"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.13293"
                           xFract="0.53142632"
                           y3="4.15009"
                           yFract="0.92530189"
                           z3="9.61569"
                           zFract="0.43163361"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03968"
                           xFract="0.13286702"
                           y3="0.61347"
                           yFract="0.13677895"
                           z3="5.35859"
                           zFract="0.24863075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31466"
                           xFract="0.1287669"
                           y3="2.86978"
                           yFract="0.63984464"
                           z3="5.51739"
                           zFract="0.24867085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62122"
                           xFract="0.63073982"
                           y3="0.6244"
                           yFract="0.1392159"
                           z3="5.51362"
                           zFract="0.24847303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91537"
                           xFract="0.63160748"
                           y3="2.86935"
                           yFract="0.63974877"
                           z3="5.67384"
                           zFract="0.24854374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15983"
                           xFract="0.26814701"
                           y3="1.34529"
                           yFract="0.29994515"
                           z3="7.52935"
                           zFract="0.34652677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45023"
                           xFract="0.27257891"
                           y3="3.55162"
                           yFract="0.79186733"
                           z3="7.70338"
                           zFract="0.34732393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78374"
                           xFract="0.77684334"
                           y3="1.33252"
                           yFract="0.29709796"
                           z3="7.69077"
                           zFract="0.34658766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04735"
                           xFract="0.77074942"
                           y3="3.58699"
                           yFract="0.79975341"
                           z3="7.8699"
                           zFract="0.34762219"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3671"
                           xFract="0.40662362"
                           y3="2.19998"
                           yFract="0.49050639"
                           z3="10.7201"
                           zFract="0.49205831"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94252"
                           xFract="0.951833"
                           y3="1.77404"
                           yFract="0.39553903"
                           z3="11.05259"
                           zFract="0.50101504"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.80956"
                           xFract="0.64741176"
                           y3="4.28359"
                           yFract="0.95506698"
                           z3="9.93699"
                           zFract="0.44460739"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.15049"
                           xFract="0.53627498"
                           y3="4.1370"
                           yFract="0.92238335"
                           z3="9.60632"
                           zFract="0.43116301"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03603"
                           xFract="0.13144724"
                           y3="0.6199"
                           yFract="0.13821258"
                           z3="5.36075"
                           zFract="0.24873239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30978"
                           xFract="0.12670505"
                           y3="2.87985"
                           yFract="0.64208984"
                           z3="5.52404"
                           zFract="0.24898166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61604"
                           xFract="0.62971061"
                           y3="0.62465"
                           yFract="0.13927164"
                           z3="5.5185"
                           zFract="0.24871765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90997"
                           xFract="0.62950842"
                           y3="2.87885"
                           yFract="0.64186688"
                           z3="5.6763"
                           zFract="0.24865945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14871"
                           xFract="0.26492988"
                           y3="1.3549"
                           yFract="0.30208779"
                           z3="7.53294"
                           zFract="0.34671207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44167"
                           xFract="0.26988447"
                           y3="3.56098"
                           yFract="0.79395423"
                           z3="7.7158"
                           zFract="0.3479186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77769"
                           xFract="0.77520169"
                           y3="1.33677"
                           yFract="0.29804554"
                           z3="7.69487"
                           zFract="0.34679133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0405"
                           xFract="0.76792689"
                           y3="3.60048"
                           yFract="0.80276113"
                           z3="7.88436"
                           zFract="0.34830121"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38585"
                           xFract="0.41060505"
                           y3="2.19677"
                           yFract="0.48979069"
                           z3="10.7284"
                           zFract="0.49240091"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.92989"
                           xFract="0.95144813"
                           y3="1.75552"
                           yFract="0.39140982"
                           z3="11.07941"
                           zFract="0.50234696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8317"
                           xFract="0.65299815"
                           y3="4.27183"
                           yFract="0.95244497"
                           z3="9.92998"
                           zFract="0.44423262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.18562"
                           xFract="0.54597313"
                           y3="4.11083"
                           yFract="0.9165485"
                           z3="9.58757"
                           zFract="0.43022129"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03864"
                           xFract="0.13246271"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.35921"
                           zFract="0.24865993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31328"
                           xFract="0.12818246"
                           y3="2.87264"
                           yFract="0.64048231"
                           z3="5.51928"
                           zFract="0.24875917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61975"
                           xFract="0.63044785"
                           y3="0.62447"
                           yFract="0.1392315"
                           z3="5.5150"
                           zFract="0.24854223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91384"
                           xFract="0.63101182"
                           y3="2.87205"
                           yFract="0.64035076"
                           z3="5.67453"
                           zFract="0.24857618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15668"
                           xFract="0.26723482"
                           y3="1.34802"
                           yFract="0.30055383"
                           z3="7.53037"
                           zFract="0.34657939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4478"
                           xFract="0.27181481"
                           y3="3.55427"
                           yFract="0.79245817"
                           z3="7.7069"
                           zFract="0.34749249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78202"
                           xFract="0.77637754"
                           y3="1.33372"
                           yFract="0.29736551"
                           z3="7.69194"
                           zFract="0.34664578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04541"
                           xFract="0.769949"
                           y3="3.59082"
                           yFract="0.80060734"
                           z3="7.8740"
                           zFract="0.34781471"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37242"
                           xFract="0.40775319"
                           y3="2.19907"
                           yFract="0.49030349"
                           z3="10.72245"
                           zFract="0.49215528"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.93894"
                           xFract="0.95172507"
                           y3="1.76878"
                           yFract="0.39436626"
                           z3="11.0602"
                           zFract="0.50139296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.81584"
                           xFract="0.64899681"
                           y3="4.28025"
                           yFract="0.95432229"
                           z3="9.9350"
                           zFract="0.44450102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.16046"
                           xFract="0.53902655"
                           y3="4.12958"
                           yFract="0.92072899"
                           z3="9.6010"
                           zFract="0.43089579"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03687"
                           xFract="0.13175735"
                           y3="0.61857"
                           yFract="0.13791604"
                           z3="5.36173"
                           zFract="0.24877839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31272"
                           xFract="0.12767771"
                           y3="2.87621"
                           yFract="0.64127827"
                           z3="5.52268"
                           zFract="0.24891513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6184"
                           xFract="0.62991809"
                           y3="0.62689"
                           yFract="0.13977107"
                           z3="5.51789"
                           zFract="0.24867834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91089"
                           xFract="0.63012942"
                           y3="2.87486"
                           yFract="0.64097728"
                           z3="5.67725"
                           zFract="0.24870825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15289"
                           xFract="0.26608562"
                           y3="1.35177"
                           yFract="0.30138993"
                           z3="7.53087"
                           zFract="0.34660764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44542"
                           xFract="0.27109258"
                           y3="3.55663"
                           yFract="0.79298436"
                           z3="7.71084"
                           zFract="0.34768118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78009"
                           xFract="0.77573676"
                           y3="1.33613"
                           yFract="0.29790284"
                           z3="7.69337"
                           zFract="0.34671475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04333"
                           xFract="0.76903043"
                           y3="3.59547"
                           yFract="0.8016441"
                           z3="7.87797"
                           zFract="0.34800013"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37596"
                           xFract="0.40861083"
                           y3="2.19751"
                           yFract="0.48995568"
                           z3="10.72373"
                           zFract="0.49220802"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.93956"
                           xFract="0.95284116"
                           y3="1.75981"
                           yFract="0.39236631"
                           z3="11.0662"
                           zFract="0.50168905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.82843"
                           xFract="0.65196059"
                           y3="4.27548"
                           yFract="0.95325878"
                           z3="9.93367"
                           zFract="0.44440994"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.16636"
                           xFract="0.54129003"
                           y3="4.11947"
                           yFract="0.91847487"
                           z3="9.59388"
                           zFract="0.43055995"/>
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                  <bondArray>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03668"
                           xFract="0.13168174"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.36199"
                           zFract="0.24879061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31266"
                           xFract="0.12762501"
                           y3="2.87658"
                           yFract="0.64136077"
                           z3="5.52304"
                           zFract="0.24893166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61825"
                           xFract="0.62986021"
                           y3="0.62715"
                           yFract="0.13982903"
                           z3="5.51819"
                           zFract="0.24869248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91058"
                           xFract="0.63003617"
                           y3="2.87516"
                           yFract="0.64104416"
                           z3="5.67754"
                           zFract="0.24872231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15249"
                           xFract="0.26596498"
                           y3="1.35216"
                           yFract="0.30147688"
                           z3="7.53093"
                           zFract="0.34661097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44517"
                           xFract="0.27101648"
                           y3="3.55688"
                           yFract="0.7930401"
                           z3="7.71126"
                           zFract="0.34770129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77988"
                           xFract="0.77566728"
                           y3="1.33639"
                           yFract="0.29796081"
                           z3="7.69353"
                           zFract="0.34672247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04311"
                           xFract="0.76893348"
                           y3="3.59596"
                           yFract="0.80175335"
                           z3="7.87839"
                           zFract="0.34801975"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37633"
                           xFract="0.40870125"
                           y3="2.19734"
                           yFract="0.48991777"
                           z3="10.72387"
                           zFract="0.49221384"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.93963"
                           xFract="0.9529602"
                           y3="1.75886"
                           yFract="0.3921545"
                           z3="11.06684"
                           zFract="0.50172061"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.82976"
                           xFract="0.65227325"
                           y3="4.27498"
                           yFract="0.9531473"
                           z3="9.93353"
                           zFract="0.44440034"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.16698"
                           xFract="0.54152762"
                           y3="4.11841"
                           yFract="0.91823853"
                           z3="9.59313"
                           zFract="0.43052457"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03547"
                           xFract="0.13118682"
                           y3="0.62127"
                           yFract="0.13851803"
                           z3="5.3640"
                           zFract="0.24888495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31249"
                           xFract="0.12734559"
                           y3="2.8788"
                           yFract="0.64185574"
                           z3="5.52532"
                           zFract="0.24903594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61751"
                           xFract="0.62946726"
                           y3="0.6294"
                           yFract="0.14033069"
                           z3="5.52015"
                           zFract="0.24878328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90859"
                           xFract="0.62946819"
                           y3="2.87681"
                           yFract="0.64141205"
                           z3="5.67978"
                           zFract="0.24883092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15028"
                           xFract="0.2652634"
                           y3="1.35463"
                           yFract="0.30202759"
                           z3="7.53113"
                           zFract="0.34662265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44392"
                           xFract="0.27063377"
                           y3="3.55815"
                           yFract="0.79332326"
                           z3="7.71363"
                           zFract="0.34781452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77866"
                           xFract="0.77521374"
                           y3="1.33835"
                           yFract="0.29839781"
                           z3="7.69455"
                           zFract="0.34677081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04182"
                           xFract="0.76835756"
                           y3="3.5989"
                           yFract="0.80240885"
                           z3="7.88075"
                           zFract="0.34812983"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37714"
                           xFract="0.40902555"
                           y3="2.19583"
                           yFract="0.4895811"
                           z3="10.72392"
                           zFract="0.49221638"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94179"
                           xFract="0.95406749"
                           y3="1.75265"
                           yFract="0.39076992"
                           z3="11.06951"
                           zFract="0.50185064"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.83519"
                           xFract="0.65380282"
                           y3="4.27066"
                           yFract="0.95218411"
                           z3="9.93074"
                           zFract="0.44426034"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.17294"
                           xFract="0.54331958"
                           y3="4.11265"
                           yFract="0.91695428"
                           z3="9.59063"
                           zFract="0.43039912"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03182"
                           xFract="0.12969818"
                           y3="0.62832"
                           yFract="0.1400899"
                           z3="5.3700"
                           zFract="0.24916661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31199"
                           xFract="0.12650925"
                           y3="2.88546"
                           yFract="0.64334065"
                           z3="5.53217"
                           zFract="0.24934924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61528"
                           xFract="0.62828535"
                           y3="0.63616"
                           yFract="0.1418379"
                           z3="5.52601"
                           zFract="0.24905472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9026"
                           xFract="0.62775928"
                           y3="2.88177"
                           yFract="0.64251793"
                           z3="5.6865"
                           zFract="0.24915676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14365"
                           xFract="0.26315865"
                           y3="1.36204"
                           yFract="0.30367972"
                           z3="7.53173"
                           zFract="0.3466577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44018"
                           xFract="0.26948868"
                           y3="3.56195"
                           yFract="0.7941705"
                           z3="7.72073"
                           zFract="0.34815373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7750"
                           xFract="0.77385089"
                           y3="1.34425"
                           yFract="0.29971327"
                           z3="7.69763"
                           zFract="0.34691674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03796"
                           xFract="0.76663285"
                           y3="3.60771"
                           yFract="0.80437313"
                           z3="7.88783"
                           zFract="0.34846007"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37957"
                           xFract="0.40999845"
                           y3="2.1913"
                           yFract="0.4885711"
                           z3="10.72407"
                           zFract="0.49222401"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94828"
                           xFract="0.95739018"
                           y3="1.73403"
                           yFract="0.38661842"
                           z3="11.07752"
                           zFract="0.50224068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.85148"
                           xFract="0.65839151"
                           y3="4.2577"
                           yFract="0.94929456"
                           z3="9.92236"
                           zFract="0.44383987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.19084"
                           xFract="0.54869822"
                           y3="4.09538"
                           yFract="0.91310377"
                           z3="9.58312"
                           zFract="0.43002222"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02453"
                           xFract="0.12672172"
                           y3="0.64243"
                           yFract="0.14323586"
                           z3="5.38201"
                           zFract="0.24973034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3110"
                           xFract="0.12483851"
                           y3="2.89878"
                           yFract="0.64631047"
                           z3="5.54586"
                           zFract="0.24997533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61082"
                           xFract="0.62592044"
                           y3="0.64969"
                           yFract="0.14485454"
                           z3="5.53773"
                           zFract="0.24959758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89061"
                           xFract="0.62433953"
                           y3="2.89169"
                           yFract="0.64472968"
                           z3="5.69993"
                           zFract="0.24980801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1304"
                           xFract="0.2589511"
                           y3="1.37686"
                           yFract="0.30698398"
                           z3="7.53292"
                           zFract="0.34672729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4327"
                           xFract="0.26719629"
                           y3="3.56957"
                           yFract="0.79586945"
                           z3="7.73495"
                           zFract="0.34883305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76768"
                           xFract="0.77112518"
                           y3="1.35605"
                           yFract="0.3023442"
                           z3="7.70378"
                           zFract="0.34720812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03024"
                           xFract="0.76318344"
                           y3="3.62533"
                           yFract="0.80830167"
                           z3="7.90198"
                           zFract="0.34912009"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38443"
                           xFract="0.41194425"
                           y3="2.18224"
                           yFract="0.48655108"
                           z3="10.72437"
                           zFract="0.49223926"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96125"
                           xFract="0.96403583"
                           y3="1.69677"
                           yFract="0.37831095"
                           z3="11.09356"
                           zFract="0.50302176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88408"
                           xFract="0.66757166"
                           y3="4.23179"
                           yFract="0.94351768"
                           z3="9.9056"
                           zFract="0.44299884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22663"
                           xFract="0.55945356"
                           y3="4.06084"
                           yFract="0.90540275"
                           z3="9.56809"
                           zFract="0.42926797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02849"
                           xFract="0.12833915"
                           y3="0.63476"
                           yFract="0.14152576"
                           z3="5.37548"
                           zFract="0.24942384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31154"
                           xFract="0.12574811"
                           y3="2.89153"
                           yFract="0.64469401"
                           z3="5.53841"
                           zFract="0.24963461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61325"
                           xFract="0.62720764"
                           y3="0.64233"
                           yFract="0.14321356"
                           z3="5.53135"
                           zFract="0.24930205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89713"
                           xFract="0.62619866"
                           y3="2.8863"
                           yFract="0.64352793"
                           z3="5.69262"
                           zFract="0.24945353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13761"
                           xFract="0.26124017"
                           y3="1.3688"
                           yFract="0.30518693"
                           z3="7.53227"
                           zFract="0.3466893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43677"
                           xFract="0.26844293"
                           y3="3.56543"
                           yFract="0.7949464"
                           z3="7.72722"
                           zFract="0.34846376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77166"
                           xFract="0.77260765"
                           y3="1.34963"
                           yFract="0.3009128"
                           z3="7.70043"
                           zFract="0.34704941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03444"
                           xFract="0.76505939"
                           y3="3.61575"
                           yFract="0.80616572"
                           z3="7.89428"
                           zFract="0.34876092"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38179"
                           xFract="0.41088633"
                           y3="2.18717"
                           yFract="0.48765027"
                           z3="10.7242"
                           zFract="0.49223063"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95419"
                           xFract="0.96042081"
                           y3="1.71703"
                           yFract="0.38282811"
                           z3="11.08484"
                           zFract="0.50259715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.86635"
                           xFract="0.66257796"
                           y3="4.24589"
                           yFract="0.9466614"
                           z3="9.91472"
                           zFract="0.44345646"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.20716"
                           xFract="0.55360258"
                           y3="4.07963"
                           yFract="0.90959216"
                           z3="9.57626"
                           zFract="0.42967798"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02797"
                           xFract="0.1281009"
                           y3="0.6360"
                           yFract="0.14180223"
                           z3="5.37525"
                           zFract="0.24941243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31004"
                           xFract="0.12530151"
                           y3="2.89294"
                           yFract="0.64500838"
                           z3="5.53755"
                           zFract="0.24959604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61248"
                           xFract="0.6269355"
                           y3="0.64344"
                           yFract="0.14346104"
                           z3="5.53036"
                           zFract="0.24925574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89824"
                           xFract="0.62621223"
                           y3="2.88811"
                           yFract="0.64393149"
                           z3="5.69304"
                           zFract="0.24946711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13712"
                           xFract="0.26104104"
                           y3="1.36974"
                           yFract="0.30539651"
                           z3="7.53379"
                           zFract="0.34676081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43669"
                           xFract="0.26826865"
                           y3="3.56686"
                           yFract="0.79526523"
                           z3="7.72817"
                           zFract="0.34850639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77073"
                           xFract="0.77216797"
                           y3="1.35197"
                           yFract="0.30143452"
                           z3="7.7024"
                           zFract="0.34714107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03416"
                           xFract="0.76489864"
                           y3="3.61671"
                           yFract="0.80637976"
                           z3="7.89431"
                           zFract="0.34876154"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38119"
                           xFract="0.41121347"
                           y3="2.18318"
                           yFract="0.48676067"
                           z3="10.72261"
                           zFract="0.49216405"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95688"
                           xFract="0.96124739"
                           y3="1.71427"
                           yFract="0.38221274"
                           z3="11.08267"
                           zFract="0.50249168"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8690"
                           xFract="0.66359673"
                           y3="4.24133"
                           yFract="0.94564471"
                           z3="9.91103"
                           zFract="0.44328245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.21048"
                           xFract="0.55456318"
                           y3="4.07676"
                           yFract="0.90895227"
                           z3="9.5787"
                           zFract="0.42978824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02641"
                           xFract="0.12738505"
                           y3="0.63973"
                           yFract="0.14263386"
                           z3="5.37456"
                           zFract="0.24937816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30553"
                           xFract="0.12396092"
                           y3="2.89716"
                           yFract="0.64594927"
                           z3="5.53495"
                           zFract="0.24947941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6102"
                           xFract="0.62612709"
                           y3="0.64675"
                           yFract="0.14419904"
                           z3="5.52739"
                           zFract="0.24911676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90157"
                           xFract="0.62625295"
                           y3="2.89354"
                           yFract="0.64514216"
                           z3="5.6943"
                           zFract="0.24950784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13564"
                           xFract="0.26044171"
                           y3="1.37256"
                           yFract="0.30602526"
                           z3="7.53836"
                           zFract="0.34697584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43643"
                           xFract="0.26774193"
                           y3="3.57115"
                           yFract="0.79622173"
                           z3="7.73101"
                           zFract="0.34863388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76791"
                           xFract="0.77084312"
                           y3="1.35899"
                           yFract="0.3029997"
                           z3="7.70828"
                           zFract="0.34741472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03334"
                           xFract="0.76442025"
                           y3="3.61959"
                           yFract="0.80702189"
                           z3="7.89439"
                           zFract="0.34876287"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37939"
                           xFract="0.412196"
                           y3="2.1712"
                           yFract="0.48408961"
                           z3="10.71782"
                           zFract="0.49196341"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96494"
                           xFract="0.96372744"
                           y3="1.70597"
                           yFract="0.38036218"
                           z3="11.07616"
                           zFract="0.50217534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87696"
                           xFract="0.66665496"
                           y3="4.22765"
                           yFract="0.94259462"
                           z3="9.89997"
                           zFract="0.44276085"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22043"
                           xFract="0.55744083"
                           y3="4.06817"
                           yFract="0.90703705"
                           z3="9.5860"
                           zFract="0.43011807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02627"
                           xFract="0.12732355"
                           y3="0.64004"
                           yFract="0.14270298"
                           z3="5.3745"
                           zFract="0.24937522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30516"
                           xFract="0.12385051"
                           y3="2.89751"
                           yFract="0.64602731"
                           z3="5.53471"
                           zFract="0.24946858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61001"
                           xFract="0.62605482"
                           y3="0.64707"
                           yFract="0.14427039"
                           z3="5.52713"
                           zFract="0.24910451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90185"
                           xFract="0.62625599"
                           y3="2.8940"
                           yFract="0.64524472"
                           z3="5.69438"
                           zFract="0.24951004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13553"
                           xFract="0.26039157"
                           y3="1.37282"
                           yFract="0.30608323"
                           z3="7.53875"
                           zFract="0.34699412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43641"
                           xFract="0.26769252"
                           y3="3.57156"
                           yFract="0.79631314"
                           z3="7.73119"
                           zFract="0.34864174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76767"
                           xFract="0.77073009"
                           y3="1.35959"
                           yFract="0.30313347"
                           z3="7.70879"
                           zFract="0.34743846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03331"
                           xFract="0.76438558"
                           y3="3.61985"
                           yFract="0.80707986"
                           z3="7.89433"
                           zFract="0.34875969"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37934"
                           xFract="0.41231295"
                           y3="2.17006"
                           yFract="0.48383544"
                           z3="10.71739"
                           zFract="0.49194518"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96555"
                           xFract="0.96392423"
                           y3="1.70526"
                           yFract="0.38020387"
                           z3="11.07547"
                           zFract="0.50214224"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87825"
                           xFract="0.66702763"
                           y3="4.22654"
                           yFract="0.94234714"
                           z3="9.89924"
                           zFract="0.44272456"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22069"
                           xFract="0.55758883"
                           y3="4.06729"
                           yFract="0.90684084"
                           z3="9.58648"
                           zFract="0.43014142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02585"
                           xFract="0.12714018"
                           y3="0.64096"
                           yFract="0.14290811"
                           z3="5.37431"
                           zFract="0.24936594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30406"
                           xFract="0.12352013"
                           y3="2.89857"
                           yFract="0.64626365"
                           z3="5.53399"
                           zFract="0.24943604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60945"
                           xFract="0.62583994"
                           y3="0.64803"
                           yFract="0.14448443"
                           z3="5.52634"
                           zFract="0.24906727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90268"
                           xFract="0.62626319"
                           y3="2.89538"
                           yFract="0.6455524"
                           z3="5.69462"
                           zFract="0.24951665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13521"
                           xFract="0.26024641"
                           y3="1.37357"
                           yFract="0.30625045"
                           z3="7.5399"
                           zFract="0.34704801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43635"
                           xFract="0.26754543"
                           y3="3.57278"
                           yFract="0.79658515"
                           z3="7.73173"
                           zFract="0.34866534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76693"
                           xFract="0.77038378"
                           y3="1.36142"
                           yFract="0.30354149"
                           z3="7.71032"
                           zFract="0.34750967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0332"
                           xFract="0.7642799"
                           y3="3.62061"
                           yFract="0.8072493"
                           z3="7.89414"
                           zFract="0.34874978"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37919"
                           xFract="0.41266489"
                           y3="2.16663"
                           yFract="0.48307069"
                           z3="10.7161"
                           zFract="0.49189052"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9674"
                           xFract="0.96452067"
                           y3="1.70311"
                           yFract="0.37972451"
                           z3="11.0734"
                           zFract="0.50204289"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88209"
                           xFract="0.66814096"
                           y3="4.2232"
                           yFract="0.94160245"
                           z3="9.89706"
                           zFract="0.44261627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22147"
                           xFract="0.55803505"
                           y3="4.06463"
                           yFract="0.90624777"
                           z3="9.58794"
                           zFract="0.43021245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02501"
                           xFract="0.12677343"
                           y3="0.6428"
                           yFract="0.14331835"
                           z3="5.37394"
                           zFract="0.24934784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30187"
                           xFract="0.12286239"
                           y3="2.90068"
                           yFract="0.64673409"
                           z3="5.53256"
                           zFract="0.24937141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60832"
                           xFract="0.62540713"
                           y3="0.64996"
                           yFract="0.14491474"
                           z3="5.52478"
                           zFract="0.24899376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90435"
                           xFract="0.62627841"
                           y3="2.89815"
                           yFract="0.64617"
                           z3="5.69509"
                           zFract="0.24952937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13456"
                           xFract="0.25995415"
                           y3="1.37507"
                           yFract="0.30658489"
                           z3="7.54222"
                           zFract="0.34715677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43623"
                           xFract="0.26725124"
                           y3="3.57522"
                           yFract="0.79712917"
                           z3="7.73281"
                           zFract="0.34871253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76546"
                           xFract="0.76969421"
                           y3="1.36507"
                           yFract="0.30435529"
                           z3="7.71338"
                           zFract="0.3476521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03298"
                           xFract="0.76406745"
                           y3="3.62214"
                           yFract="0.80759043"
                           z3="7.89375"
                           zFract="0.34872947"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37891"
                           xFract="0.41337264"
                           y3="2.15977"
                           yFract="0.48154119"
                           z3="10.71351"
                           zFract="0.49178067"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9711"
                           xFract="0.96571134"
                           y3="1.69883"
                           yFract="0.37877024"
                           z3="11.06926"
                           zFract="0.50184416"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88979"
                           xFract="0.67037149"
                           y3="4.21652"
                           yFract="0.94011309"
                           z3="9.8927"
                           zFract="0.44239964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22302"
                           xFract="0.55892445"
                           y3="4.05932"
                           yFract="0.90506386"
                           z3="9.59084"
                           zFract="0.43035358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02333"
                           xFract="0.12603881"
                           y3="0.64649"
                           yFract="0.14414107"
                           z3="5.3732"
                           zFract="0.24931164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29747"
                           xFract="0.12154306"
                           y3="2.9049"
                           yFract="0.64767498"
                           z3="5.52969"
                           zFract="0.24924174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60606"
                           xFract="0.62454372"
                           y3="0.6538"
                           yFract="0.1457709"
                           z3="5.52165"
                           zFract="0.24884629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9077"
                           xFract="0.62631299"
                           y3="2.90367"
                           yFract="0.64740074"
                           z3="5.69604"
                           zFract="0.24955528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13326"
                           xFract="0.25936742"
                           y3="1.37809"
                           yFract="0.30725822"
                           z3="7.54686"
                           zFract="0.34737425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43598"
                           xFract="0.26666092"
                           y3="3.5801"
                           yFract="0.79821722"
                           z3="7.73496"
                           zFract="0.34880647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76251"
                           xFract="0.76831425"
                           y3="1.37236"
                           yFract="0.30598066"
                           z3="7.7195"
                           zFract="0.34793699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03255"
                           xFract="0.76364446"
                           y3="3.6252"
                           yFract="0.80827269"
                           z3="7.89299"
                           zFract="0.34868977"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37833"
                           xFract="0.41478429"
                           y3="2.14605"
                           yFract="0.47848218"
                           z3="10.70833"
                           zFract="0.49156102"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97849"
                           xFract="0.96809184"
                           y3="1.69026"
                           yFract="0.37685948"
                           z3="11.06098"
                           zFract="0.50144675"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90518"
                           xFract="0.67482951"
                           y3="4.20317"
                           yFract="0.93713658"
                           z3="9.88397"
                           zFract="0.44196591"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22613"
                           xFract="0.56070519"
                           y3="4.0487"
                           yFract="0.90269603"
                           z3="9.59666"
                           zFract="0.43063675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01998"
                           xFract="0.12457152"
                           y3="0.65387"
                           yFract="0.14578651"
                           z3="5.37173"
                           zFract="0.24923967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28868"
                           xFract="0.11890634"
                           y3="2.91334"
                           yFract="0.64955676"
                           z3="5.52396"
                           zFract="0.24898284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60155"
                           xFract="0.62281663"
                           y3="0.6615"
                           yFract="0.14748769"
                           z3="5.51539"
                           zFract="0.24855129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91438"
                           xFract="0.62637719"
                           y3="2.91472"
                           yFract="0.64986444"
                           z3="5.69795"
                           zFract="0.2496076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13066"
                           xFract="0.25819617"
                           y3="1.38411"
                           yFract="0.30860044"
                           z3="7.55613"
                           zFract="0.34780877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43548"
                           xFract="0.26547918"
                           y3="3.58987"
                           yFract="0.80039553"
                           z3="7.73926"
                           zFract="0.34899434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75662"
                           xFract="0.76555514"
                           y3="1.38695"
                           yFract="0.30923364"
                           z3="7.73174"
                           zFract="0.34850673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03168"
                           xFract="0.76279768"
                           y3="3.63131"
                           yFract="0.80963497"
                           z3="7.89145"
                           zFract="0.34860946"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37718"
                           xFract="0.41761062"
                           y3="2.1186"
                           yFract="0.47236194"
                           z3="10.69797"
                           zFract="0.49112171"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99328"
                           xFract="0.97285478"
                           y3="1.67312"
                           yFract="0.37303796"
                           z3="11.04442"
                           zFract="0.5006519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93595"
                           xFract="0.68374471"
                           y3="4.17646"
                           yFract="0.93118133"
                           z3="9.86652"
                           zFract="0.44109897"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23234"
                           xFract="0.56426472"
                           y3="4.02746"
                           yFract="0.89796037"
                           z3="9.60829"
                           zFract="0.43120266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02234"
                           xFract="0.1256053"
                           y3="0.64867"
                           yFract="0.14462712"
                           z3="5.37277"
                           zFract="0.24929058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29487"
                           xFract="0.12076275"
                           y3="2.9074"
                           yFract="0.64823238"
                           z3="5.5280"
                           zFract="0.24916538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60472"
                           xFract="0.62403144"
                           y3="0.65608"
                           yFract="0.14627925"
                           z3="5.5198"
                           zFract="0.24875912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90967"
                           xFract="0.62633068"
                           y3="2.90694"
                           yFract="0.64812982"
                           z3="5.69661"
                           zFract="0.24957101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13249"
                           xFract="0.25902086"
                           y3="1.37987"
                           yFract="0.30765509"
                           z3="7.5496"
                           zFract="0.34750269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43583"
                           xFract="0.26631095"
                           y3="3.58299"
                           yFract="0.79886157"
                           z3="7.73623"
                           zFract="0.34886196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76077"
                           xFract="0.76749806"
                           y3="1.37668"
                           yFract="0.30694385"
                           z3="7.72312"
                           zFract="0.34810548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03229"
                           xFract="0.76339318"
                           y3="3.62701"
                           yFract="0.80867625"
                           z3="7.89253"
                           zFract="0.34866581"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37799"
                           xFract="0.41562149"
                           y3="2.13792"
                           yFract="0.47666952"
                           z3="10.70526"
                           zFract="0.49143083"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98287"
                           xFract="0.96950282"
                           y3="1.68518"
                           yFract="0.37572685"
                           z3="11.05608"
                           zFract="0.50121156"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91429"
                           xFract="0.67746924"
                           y3="4.19526"
                           yFract="0.93537297"
                           z3="9.87881"
                           zFract="0.44170954"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22797"
                           xFract="0.56175838"
                           y3="4.04242"
                           yFract="0.90129584"
                           z3="9.6001"
                           zFract="0.43080413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02196"
                           xFract="0.12550074"
                           y3="0.64895"
                           yFract="0.14468955"
                           z3="5.37318"
                           zFract="0.24931054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2953"
                           xFract="0.12082034"
                           y3="2.90763"
                           yFract="0.64828366"
                           z3="5.52826"
                           zFract="0.24917602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60473"
                           xFract="0.62390898"
                           y3="0.6572"
                           yFract="0.14652897"
                           z3="5.52015"
                           zFract="0.24877372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90904"
                           xFract="0.62618112"
                           y3="2.90719"
                           yFract="0.64818556"
                           z3="5.69659"
                           zFract="0.24957146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13245"
                           xFract="0.2589476"
                           y3="1.38046"
                           yFract="0.30778664"
                           z3="7.54949"
                           zFract="0.34749663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43557"
                           xFract="0.26614962"
                           y3="3.58399"
                           yFract="0.79908453"
                           z3="7.73552"
                           zFract="0.34882756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76043"
                           xFract="0.76738013"
                           y3="1.37715"
                           yFract="0.30704864"
                           z3="7.72328"
                           zFract="0.34811322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03246"
                           xFract="0.76333164"
                           y3="3.62786"
                           yFract="0.80886576"
                           z3="7.89231"
                           zFract="0.34865352"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38022"
                           xFract="0.4162492"
                           y3="2.13615"
                           yFract="0.47627488"
                           z3="10.7048"
                           zFract="0.49140566"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98204"
                           xFract="0.96955226"
                           y3="1.68329"
                           yFract="0.37530545"
                           z3="11.05438"
                           zFract="0.50113696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91697"
                           xFract="0.67821948"
                           y3="4.19317"
                           yFract="0.93490698"
                           z3="9.87751"
                           zFract="0.44164401"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22773"
                           xFract="0.56189524"
                           y3="4.04077"
                           yFract="0.90092796"
                           z3="9.60107"
                           zFract="0.43085331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02084"
                           xFract="0.12519203"
                           y3="0.64978"
                           yFract="0.14487461"
                           z3="5.37444"
                           zFract="0.24937179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2966"
                           xFract="0.12099503"
                           y3="2.90832"
                           yFract="0.6484375"
                           z3="5.52905"
                           zFract="0.24920836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60473"
                           xFract="0.62353581"
                           y3="0.66056"
                           yFract="0.14727811"
                           z3="5.52122"
                           zFract="0.24881856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90715"
                           xFract="0.62573132"
                           y3="2.90795"
                           yFract="0.648355"
                           z3="5.69653"
                           zFract="0.24957282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13234"
                           xFract="0.25873087"
                           y3="1.38222"
                           yFract="0.30817905"
                           z3="7.54915"
                           zFract="0.34747798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43477"
                           xFract="0.26566289"
                           y3="3.58698"
                           yFract="0.79975118"
                           z3="7.73339"
                           zFract="0.34872445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7594"
                           xFract="0.76702441"
                           y3="1.37856"
                           yFract="0.30736301"
                           z3="7.72375"
                           zFract="0.348136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03297"
                           xFract="0.76314592"
                           y3="3.63042"
                           yFract="0.80943654"
                           z3="7.89163"
                           zFract="0.34861571"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38691"
                           xFract="0.41813231"
                           y3="2.13084"
                           yFract="0.47509097"
                           z3="10.70342"
                           zFract="0.49133016"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97955"
                           xFract="0.96970393"
                           y3="1.67759"
                           yFract="0.37403459"
                           z3="11.04929"
                           zFract="0.50091367"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92501"
                           xFract="0.68046909"
                           y3="4.18691"
                           yFract="0.93351125"
                           z3="9.87363"
                           zFract="0.44144832"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22703"
                           xFract="0.56230744"
                           y3="4.03584"
                           yFract="0.89982877"
                           z3="9.60396"
                           zFract="0.43099982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01859"
                           xFract="0.12457156"
                           y3="0.65145"
                           yFract="0.14524695"
                           z3="5.37695"
                           zFract="0.24949384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29921"
                           xFract="0.12134636"
                           y3="2.9097"
                           yFract="0.64874518"
                           z3="5.53063"
                           zFract="0.24927302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60474"
                           xFract="0.62279141"
                           y3="0.66728"
                           yFract="0.1487764"
                           z3="5.52334"
                           zFract="0.24890727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90337"
                           xFract="0.62483172"
                           y3="2.90947"
                           yFract="0.6486939"
                           z3="5.6964"
                           zFract="0.24957506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13213"
                           xFract="0.25829822"
                           y3="1.38575"
                           yFract="0.30896609"
                           z3="7.54847"
                           zFract="0.34744063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43319"
                           xFract="0.26469327"
                           y3="3.59296"
                           yFract="0.80108447"
                           z3="7.72912"
                           zFract="0.34851769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75736"
                           xFract="0.76631682"
                           y3="1.38138"
                           yFract="0.30799176"
                           z3="7.72468"
                           zFract="0.34818102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03399"
                           xFract="0.76277447"
                           y3="3.63554"
                           yFract="0.81057809"
                           z3="7.89026"
                           zFract="0.34853962"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40029"
                           xFract="0.42189964"
                           y3="2.12021"
                           yFract="0.47272091"
                           z3="10.70065"
                           zFract="0.4911787"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97457"
                           xFract="0.97000615"
                           y3="1.6662"
                           yFract="0.37149508"
                           z3="11.03911"
                           zFract="0.50046708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9411"
                           xFract="0.68497026"
                           y3="4.17439"
                           yFract="0.9307198"
                           z3="9.86586"
                           zFract="0.44105645"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22563"
                           xFract="0.56313186"
                           y3="4.02598"
                           yFract="0.89763039"
                           z3="9.60976"
                           zFract="0.4312938"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01825"
                           xFract="0.12447585"
                           y3="0.65172"
                           yFract="0.14530715"
                           z3="5.37739"
                           zFract="0.24951512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2997"
                           xFract="0.12142332"
                           y3="2.90986"
                           yFract="0.64878086"
                           z3="5.53096"
                           zFract="0.2492869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60479"
                           xFract="0.6226889"
                           y3="0.66829"
                           yFract="0.14900159"
                           z3="5.52381"
                           zFract="0.2489276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90269"
                           xFract="0.62468137"
                           y3="2.90964"
                           yFract="0.64873181"
                           z3="5.69634"
                           zFract="0.24957391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13209"
                           xFract="0.25822274"
                           y3="1.38636"
                           yFract="0.3091021"
                           z3="7.54821"
                           zFract="0.34742746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43295"
                           xFract="0.26453692"
                           y3="3.59395"
                           yFract="0.8013052"
                           z3="7.72826"
                           zFract="0.34847618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75709"
                           xFract="0.76622464"
                           y3="1.38174"
                           yFract="0.30807202"
                           z3="7.72467"
                           zFract="0.34818073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03409"
                           xFract="0.76269385"
                           y3="3.63644"
                           yFract="0.81077875"
                           z3="7.89013"
                           zFract="0.3485317"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40231"
                           xFract="0.42247675"
                           y3="2.11853"
                           yFract="0.47234634"
                           z3="10.70029"
                           zFract="0.49115871"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97405"
                           xFract="0.97012663"
                           y3="1.66421"
                           yFract="0.37105139"
                           z3="11.0374"
                           zFract="0.50039128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94223"
                           xFract="0.68545416"
                           y3="4.1720"
                           yFract="0.93018693"
                           z3="9.86398"
                           zFract="0.44096854"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22683"
                           xFract="0.56350712"
                           y3="4.02469"
                           yFract="0.89734277"
                           z3="9.61115"
                           zFract="0.43135803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01725"
                           xFract="0.12419145"
                           y3="0.65254"
                           yFract="0.14548998"
                           z3="5.37869"
                           zFract="0.24957793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30117"
                           xFract="0.12165309"
                           y3="2.91035"
                           yFract="0.64889011"
                           z3="5.53195"
                           zFract="0.24932852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60493"
                           xFract="0.62237723"
                           y3="0.67134"
                           yFract="0.14968161"
                           z3="5.52522"
                           zFract="0.24898858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90064"
                           xFract="0.62422841"
                           y3="2.91015"
                           yFract="0.64884552"
                           z3="5.69614"
                           zFract="0.24956954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13199"
                           xFract="0.25800127"
                           y3="1.38818"
                           yFract="0.30950788"
                           z3="7.54743"
                           zFract="0.34738794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43225"
                           xFract="0.26407174"
                           y3="3.59692"
                           yFract="0.80196739"
                           z3="7.72568"
                           zFract="0.3483516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75629"
                           xFract="0.7659467"
                           y3="1.38285"
                           yFract="0.30831951"
                           z3="7.72462"
                           zFract="0.34817883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03439"
                           xFract="0.76244976"
                           y3="3.63916"
                           yFract="0.8113852"
                           z3="7.88972"
                           zFract="0.34850696"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40836"
                           xFract="0.42420726"
                           y3="2.11348"
                           yFract="0.47122039"
                           z3="10.6992"
                           zFract="0.49109829"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97249"
                           xFract="0.97048808"
                           y3="1.65824"
                           yFract="0.36972032"
                           z3="11.03227"
                           zFract="0.50016388"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9456"
                           xFract="0.68689977"
                           y3="4.16485"
                           yFract="0.92859277"
                           z3="9.85836"
                           zFract="0.44070578"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23044"
                           xFract="0.56463596"
                           y3="4.02081"
                           yFract="0.89647769"
                           z3="9.61533"
                           zFract="0.43155118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01524"
                           xFract="0.12362071"
                           y3="0.65418"
                           yFract="0.14585563"
                           z3="5.38129"
                           zFract="0.24970358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30411"
                           xFract="0.12211153"
                           y3="2.91134"
                           yFract="0.64911084"
                           z3="5.53392"
                           zFract="0.24941127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6052"
                           xFract="0.62175195"
                           y3="0.67744"
                           yFract="0.15104167"
                           z3="5.52805"
                           zFract="0.24911105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89654"
                           xFract="0.62332248"
                           y3="2.91117"
                           yFract="0.64907293"
                           z3="5.69574"
                           zFract="0.24956081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13179"
                           xFract="0.25755612"
                           y3="1.39184"
                           yFract="0.31032392"
                           z3="7.54589"
                           zFract="0.34730979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43085"
                           xFract="0.26314248"
                           y3="3.60285"
                           yFract="0.80328954"
                           z3="7.72051"
                           zFract="0.34810197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75468"
                           xFract="0.7653911"
                           y3="1.38505"
                           yFract="0.30881002"
                           z3="7.72453"
                           zFract="0.34817555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03499"
                           xFract="0.76196269"
                           y3="3.64459"
                           yFract="0.81259587"
                           z3="7.88891"
                           zFract="0.34845797"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.42047"
                           xFract="0.4276702"
                           y3="2.10338"
                           yFract="0.4689685"
                           z3="10.69704"
                           zFract="0.49097837"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96935"
                           xFract="0.971206"
                           y3="1.64631"
                           yFract="0.36706041"
                           z3="11.02201"
                           zFract="0.49970911"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95236"
                           xFract="0.68979487"
                           y3="4.15055"
                           yFract="0.92540445"
                           z3="9.84712"
                           zFract="0.44018019"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23765"
                           xFract="0.56688948"
                           y3="4.01307"
                           yFract="0.89475198"
                           z3="9.62369"
                           zFract="0.43193747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01543"
                           xFract="0.12362302"
                           y3="0.65449"
                           yFract="0.14592475"
                           z3="5.38106"
                           zFract="0.24969167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30377"
                           xFract="0.12203802"
                           y3="2.91141"
                           yFract="0.64912644"
                           z3="5.53379"
                           zFract="0.249406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60519"
                           xFract="0.62180333"
                           y3="0.67696"
                           yFract="0.15093465"
                           z3="5.52817"
                           zFract="0.24911753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89686"
                           xFract="0.62337323"
                           y3="2.91127"
                           yFract="0.64909523"
                           z3="5.6956"
                           zFract="0.24955312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1317"
                           xFract="0.25750096"
                           y3="1.39218"
                           yFract="0.31039972"
                           z3="7.54571"
                           zFract="0.347301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4310"
                           xFract="0.26315593"
                           y3="3.60299"
                           yFract="0.80332076"
                           z3="7.72016"
                           zFract="0.3480848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75483"
                           xFract="0.765399"
                           y3="1.38524"
                           yFract="0.30885238"
                           z3="7.72426"
                           zFract="0.34816207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03461"
                           xFract="0.76186701"
                           y3="3.64479"
                           yFract="0.81264046"
                           z3="7.88888"
                           zFract="0.34845732"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41903"
                           xFract="0.42743845"
                           y3="2.10296"
                           yFract="0.46887486"
                           z3="10.69706"
                           zFract="0.49098417"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97159"
                           xFract="0.97176344"
                           y3="1.64519"
                           yFract="0.3668107"
                           z3="11.02162"
                           zFract="0.49968613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95193"
                           xFract="0.68981613"
                           y3="4.14961"
                           yFract="0.92519487"
                           z3="9.84625"
                           zFract="0.44014198"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2387"
                           xFract="0.56711802"
                           y3="4.01284"
                           yFract="0.8947007"
                           z3="9.6241"
                           zFract="0.43195416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01595"
                           xFract="0.12363136"
                           y3="0.65532"
                           yFract="0.1461098"
                           z3="5.38044"
                           zFract="0.24965955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30287"
                           xFract="0.1218407"
                           y3="2.91162"
                           yFract="0.64917327"
                           z3="5.53343"
                           zFract="0.24939127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60515"
                           xFract="0.62193886"
                           y3="0.67567"
                           yFract="0.15064703"
                           z3="5.52848"
                           zFract="0.24913442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8977"
                           xFract="0.62350787"
                           y3="2.91152"
                           yFract="0.64915097"
                           z3="5.69524"
                           zFract="0.2495333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13145"
                           xFract="0.25735378"
                           y3="1.39307"
                           yFract="0.31059816"
                           z3="7.54524"
                           zFract="0.34727807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43141"
                           xFract="0.2631941"
                           y3="3.60336"
                           yFract="0.80340325"
                           z3="7.71922"
                           zFract="0.34803868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75522"
                           xFract="0.76541886"
                           y3="1.38574"
                           yFract="0.30896386"
                           z3="7.72356"
                           zFract="0.34812711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03359"
                           xFract="0.76160873"
                           y3="3.64534"
                           yFract="0.81276309"
                           z3="7.8888"
                           zFract="0.34845557"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41524"
                           xFract="0.4268279"
                           y3="2.10186"
                           yFract="0.4686296"
                           z3="10.6971"
                           zFract="0.49099883"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97747"
                           xFract="0.97322785"
                           y3="1.64224"
                           yFract="0.36615297"
                           z3="11.02061"
                           zFract="0.49962646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95082"
                           xFract="0.68987808"
                           y3="4.14712"
                           yFract="0.9246397"
                           z3="9.84397"
                           zFract="0.44004184"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24147"
                           xFract="0.5677224"
                           y3="4.01222"
                           yFract="0.89456246"
                           z3="9.62518"
                           zFract="0.43199812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01699"
                           xFract="0.12364917"
                           y3="0.65697"
                           yFract="0.14647769"
                           z3="5.37922"
                           zFract="0.24959627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30106"
                           xFract="0.12144524"
                           y3="2.91203"
                           yFract="0.64926468"
                           z3="5.5327"
                           zFract="0.24936139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60509"
                           xFract="0.62221269"
                           y3="0.6731"
                           yFract="0.15007402"
                           z3="5.5291"
                           zFract="0.24916812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89939"
                           xFract="0.62377906"
                           y3="2.91202"
                           yFract="0.64926245"
                           z3="5.69451"
                           zFract="0.24949317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13095"
                           xFract="0.25705831"
                           y3="1.39486"
                           yFract="0.31099725"
                           z3="7.5443"
                           zFract="0.3472322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43222"
                           xFract="0.2632674"
                           y3="3.60411"
                           yFract="0.80357047"
                           z3="7.71735"
                           zFract="0.34794692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75601"
                           xFract="0.76546053"
                           y3="1.38674"
                           yFract="0.30918682"
                           z3="7.72215"
                           zFract="0.34805668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03156"
                           xFract="0.76109411"
                           y3="3.64644"
                           yFract="0.81300835"
                           z3="7.88865"
                           zFract="0.34845252"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40766"
                           xFract="0.42560792"
                           y3="2.09965"
                           yFract="0.46813686"
                           z3="10.69718"
                           zFract="0.49102816"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98925"
                           xFract="0.97616165"
                           y3="1.63633"
                           yFract="0.36483528"
                           z3="11.01858"
                           zFract="0.49950663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94858"
                           xFract="0.68999812"
                           y3="4.14214"
                           yFract="0.92352936"
                           z3="9.83941"
                           zFract="0.43984162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2470"
                           xFract="0.56892812"
                           y3="4.01099"
                           yFract="0.89428822"
                           z3="9.62733"
                           zFract="0.43208559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01645"
                           xFract="0.12363918"
                           y3="0.65612"
                           yFract="0.14628817"
                           z3="5.37985"
                           zFract="0.24962895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3020"
                           xFract="0.12165029"
                           y3="2.91182"
                           yFract="0.64921786"
                           z3="5.53308"
                           zFract="0.24937695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60512"
                           xFract="0.62206967"
                           y3="0.67444"
                           yFract="0.15037279"
                           z3="5.52878"
                           zFract="0.24915071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89851"
                           xFract="0.62363781"
                           y3="2.91176"
                           yFract="0.64920448"
                           z3="5.69489"
                           zFract="0.24951406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13121"
                           xFract="0.25721187"
                           y3="1.39393"
                           yFract="0.3107899"
                           z3="7.54479"
                           zFract="0.34725611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4318"
                           xFract="0.26322952"
                           y3="3.60372"
                           yFract="0.80348352"
                           z3="7.71832"
                           zFract="0.34799452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7556"
                           xFract="0.76543902"
                           y3="1.38622"
                           yFract="0.30907088"
                           z3="7.72288"
                           zFract="0.34809315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03262"
                           xFract="0.76136234"
                           y3="3.64587"
                           yFract="0.81288126"
                           z3="7.88873"
                           zFract="0.34845419"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4116"
                           xFract="0.42624191"
                           y3="2.1008"
                           yFract="0.46839326"
                           z3="10.69714"
                           zFract="0.49101299"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98313"
                           xFract="0.97463751"
                           y3="1.6394"
                           yFract="0.36551976"
                           z3="11.01963"
                           zFract="0.49956867"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94974"
                           xFract="0.68993584"
                           y3="4.14472"
                           yFract="0.92410459"
                           z3="9.84178"
                           zFract="0.43994571"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24413"
                           xFract="0.56830219"
                           y3="4.01163"
                           yFract="0.89443092"
                           z3="9.62621"
                           zFract="0.43203999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01677"
                           xFract="0.12365773"
                           y3="0.65651"
                           yFract="0.14637512"
                           z3="5.37943"
                           zFract="0.24960757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30156"
                           xFract="0.12155301"
                           y3="2.91193"
                           yFract="0.64924238"
                           z3="5.53284"
                           zFract="0.24936672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60513"
                           xFract="0.62215601"
                           y3="0.67368"
                           yFract="0.15020334"
                           z3="5.5289"
                           zFract="0.2491576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89896"
                           xFract="0.62371481"
                           y3="2.91185"
                           yFract="0.64922455"
                           z3="5.69465"
                           zFract="0.2495013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13108"
                           xFract="0.25713009"
                           y3="1.39444"
                           yFract="0.31090361"
                           z3="7.54453"
                           zFract="0.34724337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4320"
                           xFract="0.26325152"
                           y3="3.60387"
                           yFract="0.80351696"
                           z3="7.71781"
                           zFract="0.34796964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75583"
                           xFract="0.76545572"
                           y3="1.38647"
                           yFract="0.30912662"
                           z3="7.72245"
                           zFract="0.34807179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03207"
                           xFract="0.76123047"
                           y3="3.6461"
                           yFract="0.81293254"
                           z3="7.88863"
                           zFract="0.34845067"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41002"
                           xFract="0.42600309"
                           y3="2.1002"
                           yFract="0.46825949"
                           z3="10.69718"
                           zFract="0.49102044"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98585"
                           xFract="0.97534218"
                           y3="1.63779"
                           yFract="0.3651608"
                           z3="11.01902"
                           zFract="0.49953475"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95135"
                           xFract="0.69034261"
                           y3="4.14386"
                           yFract="0.92391285"
                           z3="9.84137"
                           zFract="0.43992317"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24334"
                           xFract="0.56823164"
                           y3="4.01089"
                           yFract="0.89426593"
                           z3="9.6261"
                           zFract="0.43203832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0176"
                           xFract="0.12370269"
                           y3="0.65755"
                           yFract="0.146607"
                           z3="5.37832"
                           zFract="0.24955111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30039"
                           xFract="0.1212935"
                           y3="2.91223"
                           yFract="0.64930927"
                           z3="5.53219"
                           zFract="0.24933894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60516"
                           xFract="0.62238393"
                           y3="0.67168"
                           yFract="0.14975742"
                           z3="5.52921"
                           zFract="0.24917547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90014"
                           xFract="0.62391739"
                           y3="2.91208"
                           yFract="0.64927583"
                           z3="5.69402"
                           zFract="0.2494678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13073"
                           xFract="0.25691249"
                           y3="1.39579"
                           yFract="0.31120461"
                           z3="7.54385"
                           zFract="0.34721007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43253"
                           xFract="0.26331067"
                           y3="3.60426"
                           yFract="0.80360392"
                           z3="7.71646"
                           zFract="0.34790381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75643"
                           xFract="0.76549731"
                           y3="1.38714"
                           yFract="0.30927601"
                           z3="7.72131"
                           zFract="0.34801519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03063"
                           xFract="0.76088543"
                           y3="3.6467"
                           yFract="0.81306632"
                           z3="7.88835"
                           zFract="0.34844063"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40586"
                           xFract="0.42537432"
                           y3="2.09862"
                           yFract="0.46790721"
                           z3="10.69728"
                           zFract="0.49103979"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99305"
                           xFract="0.97720838"
                           y3="1.63352"
                           yFract="0.36420876"
                           z3="11.0174"
                           zFract="0.49944472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95559"
                           xFract="0.69141555"
                           y3="4.14158"
                           yFract="0.9234045"
                           z3="9.84028"
                           zFract="0.43986335"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24124"
                           xFract="0.56804222"
                           y3="4.00894"
                           yFract="0.89383116"
                           z3="9.6258"
                           zFract="0.43203349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0179"
                           xFract="0.12371848"
                           y3="0.65793"
                           yFract="0.14669173"
                           z3="5.37791"
                           zFract="0.24953028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29996"
                           xFract="0.12119926"
                           y3="2.91233"
                           yFract="0.64933157"
                           z3="5.53196"
                           zFract="0.24932917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60517"
                           xFract="0.62246694"
                           y3="0.67095"
                           yFract="0.14959466"
                           z3="5.52932"
                           zFract="0.24918185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90057"
                           xFract="0.62399164"
                           y3="2.91216"
                           yFract="0.64929366"
                           z3="5.6938"
                           zFract="0.24945606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13061"
                           xFract="0.25683376"
                           y3="1.39629"
                           yFract="0.31131609"
                           z3="7.5436"
                           zFract="0.34719779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43272"
                           xFract="0.26333186"
                           y3="3.6044"
                           yFract="0.80363513"
                           z3="7.71597"
                           zFract="0.34787992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75665"
                           xFract="0.76551318"
                           y3="1.38738"
                           yFract="0.30932952"
                           z3="7.7209"
                           zFract="0.34799482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03011"
                           xFract="0.76076047"
                           y3="3.64692"
                           yFract="0.81311537"
                           z3="7.88826"
                           zFract="0.34843751"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40435"
                           xFract="0.4251457"
                           y3="2.09805"
                           yFract="0.46778013"
                           z3="10.69731"
                           zFract="0.49104652"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99566"
                           xFract="0.97788512"
                           y3="1.63197"
                           yFract="0.36386317"
                           z3="11.01682"
                           zFract="0.49941243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95713"
                           xFract="0.69180546"
                           y3="4.14075"
                           yFract="0.92321945"
                           z3="9.83988"
                           zFract="0.43984143"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24049"
                           xFract="0.56797497"
                           y3="4.00824"
                           yFract="0.89367509"
                           z3="9.6257"
                           zFract="0.43203211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01785"
                           xFract="0.12371659"
                           y3="0.65786"
                           yFract="0.14667612"
                           z3="5.37799"
                           zFract="0.24953431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30004"
                           xFract="0.12121695"
                           y3="2.91231"
                           yFract="0.64932711"
                           z3="5.5320"
                           zFract="0.24933086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60516"
                           xFract="0.62244946"
                           y3="0.67109"
                           yFract="0.14962587"
                           z3="5.5293"
                           zFract="0.2491807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90049"
                           xFract="0.62397728"
                           y3="2.91215"
                           yFract="0.64929143"
                           z3="5.69384"
                           zFract="0.24945819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13063"
                           xFract="0.25684762"
                           y3="1.3962"
                           yFract="0.31129602"
                           z3="7.54364"
                           zFract="0.34719977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43268"
                           xFract="0.26332746"
                           y3="3.60437"
                           yFract="0.80362844"
                           z3="7.71606"
                           zFract="0.34788433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75661"
                           xFract="0.765511"
                           y3="1.38733"
                           yFract="0.30931837"
                           z3="7.72098"
                           zFract="0.3479988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0302"
                           xFract="0.76078231"
                           y3="3.64688"
                           yFract="0.81310645"
                           z3="7.88827"
                           zFract="0.34843779"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40463"
                           xFract="0.42518872"
                           y3="2.09815"
                           yFract="0.46780242"
                           z3="10.69731"
                           zFract="0.49104554"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99518"
                           xFract="0.97776011"
                           y3="1.63226"
                           yFract="0.36392783"
                           z3="11.01692"
                           zFract="0.49941805"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95685"
                           xFract="0.69173466"
                           y3="4.1409"
                           yFract="0.92325289"
                           z3="9.83996"
                           zFract="0.43984576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24063"
                           xFract="0.5679876"
                           y3="4.00837"
                           yFract="0.89370407"
                           z3="9.62571"
                           zFract="0.43203196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01808"
                           xFract="0.12374218"
                           y3="0.65803"
                           yFract="0.14671402"
                           z3="5.37756"
                           zFract="0.24951309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29994"
                           xFract="0.12118984"
                           y3="2.91238"
                           yFract="0.64934272"
                           z3="5.5318"
                           zFract="0.2493216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60523"
                           xFract="0.62251186"
                           y3="0.67065"
                           yFract="0.14952777"
                           z3="5.5293"
                           zFract="0.24918124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90059"
                           xFract="0.62400328"
                           y3="2.91209"
                           yFract="0.64927806"
                           z3="5.69355"
                           zFract="0.24944433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13058"
                           xFract="0.25678909"
                           y3="1.39664"
                           yFract="0.31139412"
                           z3="7.54344"
                           zFract="0.34718975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43274"
                           xFract="0.26332351"
                           y3="3.60451"
                           yFract="0.80365966"
                           z3="7.71553"
                           zFract="0.34785894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75674"
                           xFract="0.76552059"
                           y3="1.38747"
                           yFract="0.30934958"
                           z3="7.72053"
                           zFract="0.34797697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02977"
                           xFract="0.76067475"
                           y3="3.6471"
                           yFract="0.8131555"
                           z3="7.8884"
                           zFract="0.3484448"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4055"
                           xFract="0.42542578"
                           y3="2.09753"
                           yFract="0.46766419"
                           z3="10.69748"
                           zFract="0.49105208"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99566"
                           xFract="0.9780195"
                           y3="1.63076"
                           yFract="0.36359339"
                           z3="11.01611"
                           zFract="0.49938098"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95745"
                           xFract="0.69195173"
                           y3="4.13999"
                           yFract="0.92305"
                           z3="9.83937"
                           zFract="0.43981773"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24073"
                           xFract="0.56806913"
                           y3="4.00781"
                           yFract="0.89357921"
                           z3="9.62573"
                           zFract="0.43203355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01877"
                           xFract="0.12381782"
                           y3="0.65855"
                           yFract="0.14682996"
                           z3="5.3763"
                           zFract="0.24945082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29965"
                           xFract="0.12110934"
                           y3="2.9126"
                           yFract="0.64939177"
                           z3="5.53118"
                           zFract="0.24929284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60542"
                           xFract="0.62269409"
                           y3="0.66934"
                           yFract="0.14923569"
                           z3="5.5293"
                           zFract="0.24918288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90087"
                           xFract="0.62407629"
                           y3="2.91192"
                           yFract="0.64924015"
                           z3="5.69269"
                           zFract="0.24940326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13042"
                           xFract="0.25660933"
                           y3="1.39798"
                           yFract="0.31169289"
                           z3="7.54282"
                           zFract="0.34715874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4329"
                           xFract="0.2633089"
                           y3="3.60492"
                           yFract="0.80375107"
                           z3="7.71395"
                           zFract="0.34778329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75714"
                           xFract="0.76555349"
                           y3="1.38787"
                           yFract="0.30943877"
                           z3="7.7192"
                           zFract="0.34791244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02848"
                           xFract="0.76035094"
                           y3="3.64777"
                           yFract="0.81330488"
                           z3="7.88879"
                           zFract="0.34846579"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40814"
                           xFract="0.42614163"
                           y3="2.09568"
                           yFract="0.46725171"
                           z3="10.69798"
                           zFract="0.49107113"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99711"
                           xFract="0.97879961"
                           y3="1.62626"
                           yFract="0.36259008"
                           z3="11.01369"
                           zFract="0.49927021"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95924"
                           xFract="0.6926021"
                           y3="4.13725"
                           yFract="0.92243909"
                           z3="9.83761"
                           zFract="0.43973416"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24105"
                           xFract="0.56831535"
                           y3="4.00615"
                           yFract="0.8932091"
                           z3="9.62577"
                           zFract="0.43203729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02016"
                           xFract="0.12397216"
                           y3="0.65958"
                           yFract="0.14705961"
                           z3="5.37377"
                           zFract="0.2493258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29907"
                           xFract="0.12095056"
                           y3="2.91302"
                           yFract="0.64948541"
                           z3="5.52994"
                           zFract="0.24923535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6058"
                           xFract="0.62305853"
                           y3="0.66672"
                           yFract="0.14865154"
                           z3="5.52929"
                           zFract="0.24918568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90144"
                           xFract="0.62422425"
                           y3="2.91158"
                           yFract="0.64916435"
                           z3="5.69097"
                           zFract="0.24932108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1301"
                           xFract="0.25625093"
                           y3="1.40065"
                           yFract="0.31228819"
                           z3="7.5416"
                           zFract="0.34709768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43322"
                           xFract="0.2632797"
                           y3="3.60574"
                           yFract="0.8039339"
                           z3="7.71078"
                           zFract="0.34763154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75793"
                           xFract="0.76561737"
                           y3="1.38867"
                           yFract="0.30961713"
                           z3="7.71653"
                           zFract="0.34778293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02589"
                           xFract="0.75970139"
                           y3="3.64911"
                           yFract="0.81360365"
                           z3="7.88957"
                           zFract="0.3485078"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41341"
                           xFract="0.42757363"
                           y3="2.09196"
                           yFract="0.4664223"
                           z3="10.6990"
                           zFract="0.49111023"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.0000"
                           xFract="0.980359"
                           y3="1.61725"
                           yFract="0.36058121"
                           z3="11.00883"
                           zFract="0.49904777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96282"
                           xFract="0.69390284"
                           y3="4.13177"
                           yFract="0.92121727"
                           z3="9.83409"
                           zFract="0.43956702"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24168"
                           xFract="0.5688081"
                           y3="4.00281"
                           yFract="0.89246442"
                           z3="9.62586"
                           zFract="0.43204529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02293"
                           xFract="0.12428"
                           y3="0.66163"
                           yFract="0.14751668"
                           z3="5.36871"
                           zFract="0.24907581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29789"
                           xFract="0.12062692"
                           y3="2.91388"
                           yFract="0.64967715"
                           z3="5.52747"
                           zFract="0.24912086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60656"
                           xFract="0.62378854"
                           y3="0.66147"
                           yFract="0.147481"
                           z3="5.52927"
                           zFract="0.24919132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90258"
                           xFract="0.62451906"
                           y3="2.91091"
                           yFract="0.64901497"
                           z3="5.68754"
                           zFract="0.24915719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12946"
                           xFract="0.25553302"
                           y3="1.4060"
                           yFract="0.31348102"
                           z3="7.53914"
                           zFract="0.34697461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43385"
                           xFract="0.26322046"
                           y3="3.60737"
                           yFract="0.80429732"
                           z3="7.70446"
                           zFract="0.34732901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75951"
                           xFract="0.76574402"
                           y3="1.39028"
                           yFract="0.3099761"
                           z3="7.71119"
                           zFract="0.34752391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02072"
                           xFract="0.75840424"
                           y3="3.65179"
                           yFract="0.81420118"
                           z3="7.89112"
                           zFract="0.34859132"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.42396"
                           xFract="0.43043844"
                           y3="2.08453"
                           yFract="0.46476571"
                           z3="10.70103"
                           zFract="0.49118791"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.00578"
                           xFract="0.98347556"
                           y3="1.59925"
                           yFract="0.35656794"
                           z3="10.99912"
                           zFract="0.49860333"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96998"
                           xFract="0.69650431"
                           y3="4.12081"
                           yFract="0.91877363"
                           z3="9.82706"
                           zFract="0.4392332"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24294"
                           xFract="0.56979248"
                           y3="3.99614"
                           yFract="0.89097728"
                           z3="9.62604"
                           zFract="0.43206128"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02848"
                           xFract="0.1248954"
                           y3="0.66575"
                           yFract="0.14843527"
                           z3="5.35859"
                           zFract="0.24857576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29555"
                           xFract="0.11998573"
                           y3="2.91558"
                           yFract="0.65005619"
                           z3="5.52252"
                           zFract="0.24889138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60809"
                           xFract="0.62524827"
                           y3="0.65099"
                           yFract="0.14514439"
                           z3="5.52925"
                           zFract="0.24920346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90485"
                           xFract="0.62510785"
                           y3="2.90956"
                           yFract="0.64871397"
                           z3="5.68066"
                           zFract="0.2488285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12818"
                           xFract="0.25409608"
                           y3="1.41671"
                           yFract="0.31586892"
                           z3="7.53423"
                           zFract="0.34672891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43513"
                           xFract="0.26310475"
                           y3="3.61064"
                           yFract="0.8050264"
                           z3="7.69181"
                           zFract="0.34672342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76268"
                           xFract="0.76600037"
                           y3="1.39349"
                           yFract="0.3106918"
                           z3="7.70052"
                           zFract="0.34700631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01036"
                           xFract="0.75580605"
                           y3="3.65715"
                           yFract="0.81539624"
                           z3="7.89423"
                           zFract="0.3487589"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.44505"
                           xFract="0.43616502"
                           y3="2.06968"
                           yFract="0.46145477"
                           z3="10.70509"
                           zFract="0.49134328"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01735"
                           xFract="0.98971173"
                           y3="1.56324"
                           yFract="0.34853917"
                           z3="10.97969"
                           zFract="0.49771397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98431"
                           xFract="0.7017092"
                           y3="4.09889"
                           yFract="0.91388636"
                           z3="9.81298"
                           zFract="0.43856459"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24546"
                           xFract="0.57176124"
                           y3="3.9828"
                           yFract="0.888003"
                           z3="9.6264"
                           zFract="0.43209326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02874"
                           xFract="0.12493234"
                           y3="0.66587"
                           yFract="0.14846203"
                           z3="5.35814"
                           zFract="0.24855359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29557"
                           xFract="0.11998404"
                           y3="2.91563"
                           yFract="0.65006733"
                           z3="5.52231"
                           zFract="0.24888134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60817"
                           xFract="0.62529927"
                           y3="0.65067"
                           yFract="0.14507304"
                           z3="5.52922"
                           zFract="0.24920235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90484"
                           xFract="0.62512035"
                           y3="2.90943"
                           yFract="0.64868499"
                           z3="5.68033"
                           zFract="0.24881319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12813"
                           xFract="0.25402977"
                           y3="1.41722"
                           yFract="0.31598263"
                           z3="7.53398"
                           zFract="0.34671641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43512"
                           xFract="0.26307394"
                           y3="3.6109"
                           yFract="0.80508437"
                           z3="7.69107"
                           zFract="0.34668812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76275"
                           xFract="0.76600057"
                           y3="1.39361"
                           yFract="0.31071855"
                           z3="7.69993"
                           zFract="0.34697809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00993"
                           xFract="0.75568516"
                           y3="3.65749"
                           yFract="0.81547205"
                           z3="7.89443"
                           zFract="0.348769"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.44614"
                           xFract="0.4364957"
                           y3="2.0686"
                           yFract="0.46121397"
                           z3="10.7053"
                           zFract="0.49135184"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01822"
                           xFract="0.99009428"
                           y3="1.56131"
                           yFract="0.34810886"
                           z3="10.97857"
                           zFract="0.49766187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98449"
                           xFract="0.70189838"
                           y3="4.0975"
                           yFract="0.91357645"
                           z3="9.8120"
                           zFract="0.43852019"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2463"
                           xFract="0.57200027"
                           y3="3.98211"
                           yFract="0.88784915"
                           z3="9.62655"
                           zFract="0.43209907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02949"
                           xFract="0.12503624"
                           y3="0.66624"
                           yFract="0.14854452"
                           z3="5.35678"
                           zFract="0.24848668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29562"
                           xFract="0.11997816"
                           y3="2.91577"
                           yFract="0.65009855"
                           z3="5.52166"
                           zFract="0.24885031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60841"
                           xFract="0.62545007"
                           y3="0.64973"
                           yFract="0.14486346"
                           z3="5.52912"
                           zFract="0.24919851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90482"
                           xFract="0.62515647"
                           y3="2.90907"
                           yFract="0.64860472"
                           z3="5.67933"
                           zFract="0.2487667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12798"
                           xFract="0.25382863"
                           y3="1.41877"
                           yFract="0.31632821"
                           z3="7.53321"
                           zFract="0.34667795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4351"
                           xFract="0.26298456"
                           y3="3.61167"
                           yFract="0.80525605"
                           z3="7.68886"
                           zFract="0.34658269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76296"
                           xFract="0.76600119"
                           y3="1.39397"
                           yFract="0.31079882"
                           z3="7.69818"
                           zFract="0.34689437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00863"
                           xFract="0.75532388"
                           y3="3.65848"
                           yFract="0.81569278"
                           z3="7.89501"
                           zFract="0.34879845"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4494"
                           xFract="0.43748579"
                           y3="2.06536"
                           yFract="0.46049158"
                           z3="10.70595"
                           zFract="0.49137849"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02084"
                           xFract="0.99124385"
                           y3="1.55552"
                           yFract="0.34681792"
                           z3="10.9752"
                           zFract="0.49750509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98504"
                           xFract="0.70246895"
                           y3="4.09332"
                           yFract="0.91264448"
                           z3="9.80905"
                           zFract="0.43838649"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24883"
                           xFract="0.5727204"
                           y3="3.98003"
                           yFract="0.8873854"
                           z3="9.62702"
                           zFract="0.4321174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03099"
                           xFract="0.12524516"
                           y3="0.66697"
                           yFract="0.14870728"
                           z3="5.35408"
                           zFract="0.24835383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29572"
                           xFract="0.11996639"
                           y3="2.91605"
                           yFract="0.65016098"
                           z3="5.52036"
                           zFract="0.24878826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60889"
                           xFract="0.62575166"
                           y3="0.64785"
                           yFract="0.1444443"
                           z3="5.52894"
                           zFract="0.24919178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90477"
                           xFract="0.62522677"
                           y3="2.90835"
                           yFract="0.64844419"
                           z3="5.67734"
                           zFract="0.24867422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12768"
                           xFract="0.25342634"
                           y3="1.42187"
                           yFract="0.31701939"
                           z3="7.53167"
                           zFract="0.34660103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43505"
                           xFract="0.26280385"
                           y3="3.61321"
                           yFract="0.8055994"
                           z3="7.68444"
                           zFract="0.34637186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76338"
                           xFract="0.76600242"
                           y3="1.39469"
                           yFract="0.31095935"
                           z3="7.69466"
                           zFract="0.34672599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00602"
                           xFract="0.75459717"
                           y3="3.66048"
                           yFract="0.8161387"
                           z3="7.89618"
                           zFract="0.3488578"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45592"
                           xFract="0.43946598"
                           y3="2.05888"
                           yFract="0.4590468"
                           z3="10.70724"
                           zFract="0.49143132"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02607"
                           xFract="0.99354217"
                           y3="1.54393"
                           yFract="0.34423382"
                           z3="10.96845"
                           zFract="0.49719109"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98614"
                           xFract="0.70360898"
                           y3="4.08497"
                           yFract="0.91078277"
                           z3="9.80315"
                           zFract="0.43811908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2539"
                           xFract="0.57416149"
                           y3="3.97588"
                           yFract="0.88646012"
                           z3="9.62795"
                           zFract="0.43215355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03166"
                           xFract="0.12533804"
                           y3="0.6673"
                           yFract="0.14878086"
                           z3="5.35287"
                           zFract="0.2482943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29576"
                           xFract="0.1199608"
                           y3="2.91617"
                           yFract="0.65018773"
                           z3="5.51978"
                           zFract="0.2487606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60911"
                           xFract="0.62588749"
                           y3="0.64701"
                           yFract="0.14425701"
                           z3="5.52885"
                           zFract="0.2491883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90474"
                           xFract="0.62525651"
                           y3="2.90803"
                           yFract="0.64837284"
                           z3="5.67645"
                           zFract="0.24863288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12754"
                           xFract="0.25324489"
                           y3="1.42326"
                           yFract="0.3173293"
                           z3="7.53098"
                           zFract="0.34656658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43503"
                           xFract="0.26272336"
                           y3="3.6139"
                           yFract="0.80575325"
                           z3="7.68247"
                           zFract="0.34627788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76357"
                           xFract="0.76600362"
                           y3="1.39501"
                           yFract="0.3110307"
                           z3="7.69309"
                           zFract="0.34665088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00485"
                           xFract="0.75427324"
                           y3="3.66136"
                           yFract="0.8163349"
                           z3="7.8967"
                           zFract="0.34888423"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45882"
                           xFract="0.44034761"
                           y3="2.05599"
                           yFract="0.45840245"
                           z3="10.70782"
                           zFract="0.49145513"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02841"
                           xFract="0.99456764"
                           y3="1.53877"
                           yFract="0.34308335"
                           z3="10.96545"
                           zFract="0.49705151"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98663"
                           xFract="0.70411687"
                           y3="4.08125"
                           yFract="0.90995336"
                           z3="9.80052"
                           zFract="0.43799987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.25615"
                           xFract="0.57480194"
                           y3="3.97403"
                           yFract="0.88604764"
                           z3="9.62837"
                           zFract="0.43216995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03172"
                           xFract="0.1253774"
                           y3="0.66705"
                           yFract="0.14872512"
                           z3="5.35281"
                           zFract="0.24829171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29627"
                           xFract="0.12007384"
                           y3="2.91604"
                           yFract="0.65015875"
                           z3="5.51974"
                           zFract="0.24875746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60918"
                           xFract="0.62583105"
                           y3="0.64764"
                           yFract="0.14439747"
                           z3="5.52872"
                           zFract="0.24918092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90433"
                           xFract="0.62520612"
                           y3="2.90777"
                           yFract="0.64831487"
                           z3="5.6763"
                           zFract="0.24862742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12754"
                           xFract="0.2532138"
                           y3="1.42354"
                           yFract="0.31739173"
                           z3="7.53079"
                           zFract="0.34655715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43474"
                           xFract="0.26260176"
                           y3="3.61449"
                           yFract="0.80588479"
                           z3="7.68156"
                           zFract="0.34623483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76324"
                           xFract="0.76594537"
                           y3="1.39496"
                           yFract="0.31101955"
                           z3="7.69254"
                           zFract="0.34662599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00493"
                           xFract="0.75424206"
                           y3="3.66178"
                           yFract="0.81642855"
                           z3="7.89669"
                           zFract="0.34888283"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45959"
                           xFract="0.44075414"
                           y3="2.05367"
                           yFract="0.45788518"
                           z3="10.70792"
                           zFract="0.4914615"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.03033"
                           xFract="0.9951443"
                           y3="1.53692"
                           yFract="0.34267088"
                           z3="10.96373"
                           zFract="0.49696796"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98769"
                           xFract="0.70452504"
                           y3="4.07942"
                           yFract="0.90954534"
                           z3="9.79954"
                           zFract="0.43795366"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.25669"
                           xFract="0.57503295"
                           y3="3.97289"
                           yFract="0.88579347"
                           z3="9.62844"
                           zFract="0.4321736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03191"
                           xFract="0.12549521"
                           y3="0.66632"
                           yFract="0.14856236"
                           z3="5.35262"
                           zFract="0.24828342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29778"
                           xFract="0.12040908"
                           y3="2.91565"
                           yFract="0.65007179"
                           z3="5.51961"
                           zFract="0.24874762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60939"
                           xFract="0.62566286"
                           y3="0.64952"
                           yFract="0.14481664"
                           z3="5.52833"
                           zFract="0.24915879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9031"
                           xFract="0.62505606"
                           y3="2.90698"
                           yFract="0.64813873"
                           z3="5.67585"
                           zFract="0.24861107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12755"
                           xFract="0.25312355"
                           y3="1.42437"
                           yFract="0.31757679"
                           z3="7.53021"
                           zFract="0.34652839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43389"
                           xFract="0.26224307"
                           y3="3.61624"
                           yFract="0.80627497"
                           z3="7.67886"
                           zFract="0.34610705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76227"
                           xFract="0.76577228"
                           y3="1.39483"
                           yFract="0.31099056"
                           z3="7.69088"
                           zFract="0.34655073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00518"
                           xFract="0.75415267"
                           y3="3.66302"
                           yFract="0.81670502"
                           z3="7.89664"
                           zFract="0.34887768"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4619"
                           xFract="0.44197483"
                           y3="2.0467"
                           yFract="0.45633116"
                           z3="10.70821"
                           zFract="0.49148015"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.0361"
                           xFract="0.99687398"
                           y3="1.53139"
                           yFract="0.34143791"
                           z3="10.95857"
                           zFract="0.49671726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99085"
                           xFract="0.70574458"
                           y3="4.07394"
                           yFract="0.90832352"
                           z3="9.79661"
                           zFract="0.43781555"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.25831"
                           xFract="0.57572487"
                           y3="3.96948"
                           yFract="0.88503318"
                           z3="9.62865"
                           zFract="0.43218452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03228"
                           xFract="0.12572889"
                           y3="0.66486"
                           yFract="0.14823684"
                           z3="5.35225"
                           zFract="0.24826735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3008"
                           xFract="0.12107956"
                           y3="2.91487"
                           yFract="0.64989788"
                           z3="5.51935"
                           zFract="0.24872795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60983"
                           xFract="0.62533144"
                           y3="0.65327"
                           yFract="0.14565274"
                           z3="5.52754"
                           zFract="0.24911401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90064"
                           xFract="0.62475373"
                           y3="2.90542"
                           yFract="0.64779092"
                           z3="5.67495"
                           zFract="0.24857834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12756"
                           xFract="0.25294001"
                           y3="1.42604"
                           yFract="0.31794913"
                           z3="7.52907"
                           zFract="0.34647182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43219"
                           xFract="0.26152459"
                           y3="3.61975"
                           yFract="0.80705756"
                           z3="7.67345"
                           zFract="0.34585102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76031"
                           xFract="0.76542445"
                           y3="1.39455"
                           yFract="0.31092814"
                           z3="7.68756"
                           zFract="0.34640032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00568"
                           xFract="0.75397279"
                           y3="3.66551"
                           yFract="0.81726018"
                           z3="7.89655"
                           zFract="0.34886783"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.46653"
                           xFract="0.44441815"
                           y3="2.03276"
                           yFract="0.4532231"
                           z3="10.70881"
                           zFract="0.49151836"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.87511"
                           xFract="0.00033296"
                           y3="1.52033"
                           yFract="0.33897198"
                           z3="10.6317"
                           zFract="0.49621604"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99716"
                           xFract="0.70818284"
                           y3="4.06297"
                           yFract="0.90587766"
                           z3="9.79075"
                           zFract="0.43753937"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.26155"
                           xFract="0.5771087"
                           y3="3.96266"
                           yFract="0.88351259"
                           z3="9.62906"
                           zFract="0.43220589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03302"
                           xFract="0.12619737"
                           y3="0.66193"
                           yFract="0.14758357"
                           z3="5.3515"
                           zFract="0.24823475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30683"
                           xFract="0.12241748"
                           y3="2.91332"
                           yFract="0.6495523"
                           z3="5.51884"
                           zFract="0.24868909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61069"
                           xFract="0.62466251"
                           y3="0.66079"
                           yFract="0.14732939"
                           z3="5.52596"
                           zFract="0.24902447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89571"
                           xFract="0.62414824"
                           y3="2.90229"
                           yFract="0.64709305"
                           z3="5.67315"
                           zFract="0.24851292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12757"
                           xFract="0.25257099"
                           y3="1.42938"
                           yFract="0.31869381"
                           z3="7.52678"
                           zFract="0.34635824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42879"
                           xFract="0.2600865"
                           y3="3.62678"
                           yFract="0.80862496"
                           z3="7.66264"
                           zFract="0.3453394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7564"
                           xFract="0.76472851"
                           y3="1.39401"
                           yFract="0.31080774"
                           z3="7.68092"
                           zFract="0.34609943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00668"
                           xFract="0.75361192"
                           y3="3.6705"
                           yFract="0.81837275"
                           z3="7.89637"
                           zFract="0.34884812"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.47578"
                           xFract="0.44930397"
                           y3="2.00487"
                           yFract="0.44700476"
                           z3="10.70999"
                           zFract="0.49159388"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.89818"
                           xFract="0.00724976"
                           y3="1.49821"
                           yFract="0.33404011"
                           z3="10.61107"
                           zFract="0.49521372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0098"
                           xFract="0.71306433"
                           y3="4.04102"
                           yFract="0.9009837"
                           z3="9.77902"
                           zFract="0.43698649"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.26802"
                           xFract="0.57987442"
                           y3="3.94902"
                           yFract="0.88047143"
                           z3="9.62988"
                           zFract="0.43224866"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03323"
                           xFract="0.12633015"
                           y3="0.6611"
                           yFract="0.14739851"
                           z3="5.35129"
                           zFract="0.24822562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30854"
                           xFract="0.12279694"
                           y3="2.91288"
                           yFract="0.6494542"
                           z3="5.51869"
                           zFract="0.24867782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61093"
                           xFract="0.62447457"
                           y3="0.6629"
                           yFract="0.14779984"
                           z3="5.52552"
                           zFract="0.24899951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89432"
                           xFract="0.62397725"
                           y3="2.90141"
                           yFract="0.64689685"
                           z3="5.67265"
                           zFract="0.24849483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12758"
                           xFract="0.25246853"
                           y3="1.43032"
                           yFract="0.3189034"
                           z3="7.52613"
                           zFract="0.346326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42783"
                           xFract="0.259681"
                           y3="3.62876"
                           yFract="0.80906642"
                           z3="7.6596"
                           zFract="0.34519553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75529"
                           xFract="0.76453057"
                           y3="1.39386"
                           yFract="0.31077429"
                           z3="7.67905"
                           zFract="0.34601472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00696"
                           xFract="0.75351057"
                           y3="3.6719"
                           yFract="0.8186849"
                           z3="7.89631"
                           zFract="0.34884215"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.47838"
                           xFract="0.45067846"
                           y3="1.99702"
                           yFract="0.44525453"
                           z3="10.71033"
                           zFract="0.49161552"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.90468"
                           xFract="0.00919832"
                           y3="1.49198"
                           yFract="0.33265108"
                           z3="10.60526"
                           zFract="0.49493143"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.01336"
                           xFract="0.71443895"
                           y3="4.03484"
                           yFract="0.89960581"
                           z3="9.77572"
                           zFract="0.43683094"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.26984"
                           xFract="0.58065276"
                           y3="3.94518"
                           yFract="0.87961526"
                           z3="9.63011"
                           zFract="0.43226067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03286"
                           xFract="0.12625085"
                           y3="0.66117"
                           yFract="0.14741412"
                           z3="5.35139"
                           zFract="0.24823129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30725"
                           xFract="0.12256976"
                           y3="2.91268"
                           yFract="0.6494096"
                           z3="5.51774"
                           zFract="0.24863709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61031"
                           xFract="0.62417701"
                           y3="0.6645"
                           yFract="0.14815657"
                           z3="5.52406"
                           zFract="0.24892979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89638"
                           xFract="0.62427444"
                           y3="2.90232"
                           yFract="0.64709974"
                           z3="5.67316"
                           zFract="0.24851141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12655"
                           xFract="0.25231938"
                           y3="1.42987"
                           yFract="0.31880306"
                           z3="7.52673"
                           zFract="0.34635801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42747"
                           xFract="0.25931265"
                           y3="3.63145"
                           yFract="0.80966619"
                           z3="7.65878"
                           zFract="0.34515341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75295"
                           xFract="0.76392492"
                           y3="1.39524"
                           yFract="0.31108198"
                           z3="7.67921"
                           zFract="0.34602671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00788"
                           xFract="0.75368399"
                           y3="3.67194"
                           yFract="0.81869381"
                           z3="7.89296"
                           zFract="0.34868148"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.48677"
                           xFract="0.45392533"
                           y3="1.98239"
                           yFract="0.44199263"
                           z3="10.71048"
                           zFract="0.49162282"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.91184"
                           xFract="0.0114966"
                           y3="1.48375"
                           yFract="0.33081612"
                           z3="10.59613"
                           zFract="0.49449404"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0183"
                           xFract="0.71651239"
                           y3="4.02477"
                           yFract="0.89736061"
                           z3="9.77162"
                           zFract="0.43664019"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27418"
                           xFract="0.58224592"
                           y3="3.93839"
                           yFract="0.87810137"
                           z3="9.62976"
                           zFract="0.43224298"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.03177"
                           xFract="0.12601457"
                           y3="0.6614"
                           yFract="0.1474654"
                           z3="5.3517"
                           zFract="0.24824867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30341"
                           xFract="0.12189401"
                           y3="2.91208"
                           yFract="0.64927583"
                           z3="5.5149"
                           zFract="0.24851526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60847"
                           xFract="0.62328707"
                           y3="0.66931"
                           yFract="0.14922901"
                           z3="5.51967"
                           zFract="0.24872007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90256"
                           xFract="0.62516602"
                           y3="2.90505"
                           yFract="0.64770842"
                           z3="5.67471"
                           zFract="0.2485621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12348"
                           xFract="0.25187912"
                           y3="1.42849"
                           yFract="0.31849538"
                           z3="7.52851"
                           zFract="0.3464531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42638"
                           xFract="0.25820453"
                           y3="3.63953"
                           yFract="0.8114677"
                           z3="7.65632"
                           zFract="0.34502708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74591"
                           xFract="0.76210519"
                           y3="1.39937"
                           yFract="0.3120028"
                           z3="7.67968"
                           zFract="0.34606228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01064"
                           xFract="0.75420314"
                           y3="3.67207"
                           yFract="0.8187228"
                           z3="7.8829"
                           zFract="0.34819897"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.51195"
                           xFract="0.46366566"
                           y3="1.93852"
                           yFract="0.4322114"
                           z3="10.71094"
                           zFract="0.49164512"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.93331"
                           xFract="0.01838728"
                           y3="1.45908"
                           yFract="0.32531571"
                           z3="10.56875"
                           zFract="0.49318233"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03315"
                           xFract="0.72273963"
                           y3="3.99455"
                           yFract="0.89062277"
                           z3="9.7593"
                           zFract="0.43606693"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28718"
                           xFract="0.58702043"
                           y3="3.91803"
                           yFract="0.87356191"
                           z3="9.6287"
                           zFract="0.4321895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02958"
                           xFract="0.1255412"
                           y3="0.66185"
                           yFract="0.14756573"
                           z3="5.35232"
                           zFract="0.24828347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29571"
                           xFract="0.12053754"
                           y3="2.91089"
                           yFract="0.64901051"
                           z3="5.50921"
                           zFract="0.24827119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60477"
                           xFract="0.62150333"
                           y3="0.67893"
                           yFract="0.15137388"
                           z3="5.51089"
                           zFract="0.24830071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91491"
                           xFract="0.62694723"
                           y3="2.91051"
                           yFract="0.64892578"
                           z3="5.6778"
                           zFract="0.24866304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11733"
                           xFract="0.25099446"
                           y3="1.42575"
                           yFract="0.31788447"
                           z3="7.53207"
                           zFract="0.34664327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42421"
                           xFract="0.25599136"
                           y3="3.65568"
                           yFract="0.81506849"
                           z3="7.65141"
                           zFract="0.34477486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73183"
                           xFract="0.75846686"
                           y3="1.40762"
                           yFract="0.31384222"
                           z3="7.68061"
                           zFract="0.34613298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01617"
                           xFract="0.75524337"
                           y3="3.67233"
                           yFract="0.81878077"
                           z3="7.86279"
                           zFract="0.3472344"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.5623"
                           xFract="0.48314549"
                           y3="1.85077"
                           yFract="0.41264671"
                           z3="10.71185"
                           zFract="0.49168929"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.97625"
                           xFract="0.03216975"
                           y3="1.40973"
                           yFract="0.31431266"
                           z3="10.5140"
                           zFract="0.49055941"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06285"
                           xFract="0.73519521"
                           y3="3.9341"
                           yFract="0.87714487"
                           z3="9.73468"
                           zFract="0.43492137"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31317"
                           xFract="0.59656861"
                           y3="3.8773"
                           yFract="0.86448077"
                           z3="9.62658"
                           zFract="0.43208257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02876"
                           xFract="0.1253649"
                           y3="0.66201"
                           yFract="0.1476014"
                           z3="5.35255"
                           zFract="0.24829641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29283"
                           xFract="0.12003073"
                           y3="2.91044"
                           yFract="0.64891017"
                           z3="5.50708"
                           zFract="0.24817982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60339"
                           xFract="0.62083561"
                           y3="0.68254"
                           yFract="0.15217876"
                           z3="5.5076"
                           zFract="0.24814354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91955"
                           xFract="0.6276166"
                           y3="2.91256"
                           yFract="0.64938285"
                           z3="5.67896"
                           zFract="0.24870092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11502"
                           xFract="0.25066226"
                           y3="1.42472"
                           yFract="0.31765482"
                           z3="7.53341"
                           zFract="0.34671484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42339"
                           xFract="0.25515868"
                           y3="3.66175"
                           yFract="0.81642186"
                           z3="7.64957"
                           zFract="0.34468033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72655"
                           xFract="0.75710179"
                           y3="1.41072"
                           yFract="0.31453339"
                           z3="7.68096"
                           zFract="0.34615954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01825"
                           xFract="0.7556355"
                           y3="3.67242"
                           yFract="0.81880083"
                           z3="7.85524"
                           zFract="0.34687227"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.5812"
                           xFract="0.49045669"
                           y3="1.81784"
                           yFract="0.40530465"
                           z3="10.71219"
                           zFract="0.49170578"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="0.99237"
                           xFract="0.03734308"
                           y3="1.39121"
                           yFract="0.31018345"
                           z3="10.49345"
                           zFract="0.4895749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0740"
                           xFract="0.73986972"
                           y3="3.91142"
                           yFract="0.87208815"
                           z3="9.72543"
                           zFract="0.43449094"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32293"
                           xFract="0.60015365"
                           y3="3.86201"
                           yFract="0.86107172"
                           z3="9.62579"
                           zFract="0.43204269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.02665"
                           xFract="0.12478261"
                           y3="0.66358"
                           yFract="0.14795145"
                           z3="5.35146"
                           zFract="0.24824848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29335"
                           xFract="0.1199891"
                           y3="2.91172"
                           yFract="0.64919556"
                           z3="5.50741"
                           zFract="0.24819174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60323"
                           xFract="0.62066807"
                           y3="0.68377"
                           yFract="0.152453"
                           z3="5.50766"
                           zFract="0.24814478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91922"
                           xFract="0.62729292"
                           y3="2.9149"
                           yFract="0.64990457"
                           z3="5.67795"
                           zFract="0.24865034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11309"
                           xFract="0.25030135"
                           y3="1.42461"
                           yFract="0.3176303"
                           z3="7.5352"
                           zFract="0.34680499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4234"
                           xFract="0.25521392"
                           y3="3.66127"
                           yFract="0.81631484"
                           z3="7.65015"
                           zFract="0.34470845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72221"
                           xFract="0.75583626"
                           y3="1.41456"
                           yFract="0.31538955"
                           z3="7.6828"
                           zFract="0.34625241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01807"
                           xFract="0.75567956"
                           y3="3.67171"
                           yFract="0.81864253"
                           z3="7.8500"
                           zFract="0.34662691"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.59547"
                           xFract="0.49571773"
                           y3="1.79531"
                           yFract="0.40028137"
                           z3="10.7122"
                           zFract="0.4917027"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.0107"
                           xFract="0.04307584"
                           y3="1.3715"
                           yFract="0.30578892"
                           z3="10.47951"
                           zFract="0.48889766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08562"
                           xFract="0.74414309"
                           y3="3.89317"
                           yFract="0.86801914"
                           z3="9.72041"
                           zFract="0.4342512"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32805"
                           xFract="0.60263839"
                           y3="3.84855"
                           yFract="0.85807069"
                           z3="9.62184"
                           zFract="0.43186416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0203"
                           xFract="0.12303298"
                           y3="0.66828"
                           yFract="0.14899936"
                           z3="5.34821"
                           zFract="0.24810572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29491"
                           xFract="0.11986422"
                           y3="2.91556"
                           yFract="0.65005173"
                           z3="5.50842"
                           zFract="0.24822845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60274"
                           xFract="0.62016463"
                           y3="0.68745"
                           yFract="0.15327349"
                           z3="5.50786"
                           zFract="0.24814948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91822"
                           xFract="0.62632104"
                           y3="2.92191"
                           yFract="0.65146752"
                           z3="5.67493"
                           zFract="0.24849913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1073"
                           xFract="0.24921752"
                           y3="1.42429"
                           yFract="0.31755895"
                           z3="7.54058"
                           zFract="0.3470759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42341"
                           xFract="0.25537467"
                           y3="3.65984"
                           yFract="0.815996"
                           z3="7.65191"
                           zFract="0.3447938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70921"
                           xFract="0.75204577"
                           y3="1.42606"
                           yFract="0.31795359"
                           z3="7.68833"
                           zFract="0.34653145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01755"
                           xFract="0.75581781"
                           y3="3.66956"
                           yFract="0.81816317"
                           z3="7.83427"
                           zFract="0.34589034"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.63825"
                           xFract="0.51149504"
                           y3="1.72772"
                           yFract="0.38521154"
                           z3="10.71221"
                           zFract="0.49169262"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.06568"
                           xFract="0.06027107"
                           y3="1.31238"
                           yFract="0.29260756"
                           z3="10.4377"
                           zFract="0.48686643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12047"
                           xFract="0.75695905"
                           y3="3.83844"
                           yFract="0.85581657"
                           z3="9.70535"
                           zFract="0.43353197"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3434"
                           xFract="0.61009068"
                           y3="3.80817"
                           yFract="0.84906758"
                           z3="9.60999"
                           zFract="0.43132858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01966"
                           xFract="0.12284705"
                           y3="0.66884"
                           yFract="0.14912422"
                           z3="5.34796"
                           zFract="0.24809485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29519"
                           xFract="0.11987504"
                           y3="2.91595"
                           yFract="0.65013868"
                           z3="5.50861"
                           zFract="0.24823595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6027"
                           xFract="0.62012024"
                           y3="0.68778"
                           yFract="0.15334707"
                           z3="5.50801"
                           zFract="0.24815611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91789"
                           xFract="0.62618283"
                           y3="2.92258"
                           yFract="0.6516169"
                           z3="5.67452"
                           zFract="0.24847963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10668"
                           xFract="0.2491021"
                           y3="1.42425"
                           yFract="0.31755003"
                           z3="7.5411"
                           zFract="0.34710227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42339"
                           xFract="0.25540079"
                           y3="3.65957"
                           yFract="0.81593581"
                           z3="7.6521"
                           zFract="0.34480326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70797"
                           xFract="0.75168942"
                           y3="1.42711"
                           yFract="0.3181877"
                           z3="7.68885"
                           zFract="0.34655779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01741"
                           xFract="0.75581073"
                           y3="3.66938"
                           yFract="0.81812304"
                           z3="7.83299"
                           zFract="0.34583069"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.64274"
                           xFract="0.51309388"
                           y3="1.72114"
                           yFract="0.38374447"
                           z3="10.71222"
                           zFract="0.49169112"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.07123"
                           xFract="0.06202486"
                           y3="1.30625"
                           yFract="0.29124081"
                           z3="10.43371"
                           zFract="0.48667252"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12274"
                           xFract="0.75801097"
                           y3="3.83292"
                           yFract="0.85458583"
                           z3="9.70375"
                           zFract="0.4334592"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34612"
                           xFract="0.61106523"
                           y3="3.80413"
                           yFract="0.84816683"
                           z3="9.60876"
                           zFract="0.43126949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01772"
                           xFract="0.12228541"
                           y3="0.67052"
                           yFract="0.14949879"
                           z3="5.34722"
                           zFract="0.24806275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29605"
                           xFract="0.11991025"
                           y3="2.91713"
                           yFract="0.65040177"
                           z3="5.50918"
                           zFract="0.24825837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60259"
                           xFract="0.61998902"
                           y3="0.68877"
                           yFract="0.1535678"
                           z3="5.50847"
                           zFract="0.24817647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91691"
                           xFract="0.62577124"
                           y3="2.92458"
                           yFract="0.65206282"
                           z3="5.6733"
                           zFract="0.2484216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10483"
                           xFract="0.24875777"
                           y3="1.42413"
                           yFract="0.31752328"
                           z3="7.54265"
                           zFract="0.34718089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42333"
                           xFract="0.25547804"
                           y3="3.65877"
                           yFract="0.81575744"
                           z3="7.65268"
                           zFract="0.34483212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70426"
                           xFract="0.75062121"
                           y3="1.43027"
                           yFract="0.31889225"
                           z3="7.69044"
                           zFract="0.34663819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01698"
                           xFract="0.75578646"
                           y3="3.66885"
                           yFract="0.81800487"
                           z3="7.82916"
                           zFract="0.34565224"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.65619"
                           xFract="0.5178843"
                           y3="1.70142"
                           yFract="0.37934771"
                           z3="10.71226"
                           zFract="0.49168713"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.08789"
                           xFract="0.06728594"
                           y3="1.28788"
                           yFract="0.28714505"
                           z3="10.42174"
                           zFract="0.48609075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12954"
                           xFract="0.76116257"
                           y3="3.81638"
                           yFract="0.85089808"
                           z3="9.69896"
                           zFract="0.43324135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.35427"
                           xFract="0.61398471"
                           y3="3.79203"
                           yFract="0.84546902"
                           z3="9.60504"
                           zFract="0.43109078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01384"
                           xFract="0.12116101"
                           y3="0.67389"
                           yFract="0.15025016"
                           z3="5.34572"
                           zFract="0.24799759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29775"
                           xFract="0.11997791"
                           y3="2.91948"
                           yFract="0.65092573"
                           z3="5.51032"
                           zFract="0.24830329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60235"
                           xFract="0.61972272"
                           y3="0.69075"
                           yFract="0.15400926"
                           z3="5.50938"
                           zFract="0.24821676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91495"
                           xFract="0.62494696"
                           y3="2.92859"
                           yFract="0.65295689"
                           z3="5.67087"
                           zFract="0.24830598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10114"
                           xFract="0.24807104"
                           y3="1.42389"
                           yFract="0.31746977"
                           z3="7.54576"
                           zFract="0.34733858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42321"
                           xFract="0.25563254"
                           y3="3.65717"
                           yFract="0.8154007"
                           z3="7.65384"
                           zFract="0.34488983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69685"
                           xFract="0.74848784"
                           y3="1.43658"
                           yFract="0.32029912"
                           z3="7.69362"
                           zFract="0.34679897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01614"
                           xFract="0.75574179"
                           y3="3.66779"
                           yFract="0.81776853"
                           z3="7.82151"
                           zFract="0.34529574"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.6831"
                           xFract="0.52746819"
                           y3="1.66197"
                           yFract="0.37055196"
                           z3="10.71233"
                           zFract="0.49167867"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.12119"
                           xFract="0.07780533"
                           y3="1.25113"
                           yFract="0.27895129"
                           z3="10.3978"
                           zFract="0.48492728"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14315"
                           xFract="0.76746772"
                           y3="3.7833"
                           yFract="0.84352258"
                           z3="9.68937"
                           zFract="0.43280517"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37059"
                           xFract="0.61982977"
                           y3="3.76781"
                           yFract="0.84006894"
                           z3="9.59761"
                           zFract="0.43073382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00608"
                           xFract="0.11891444"
                           y3="0.68061"
                           yFract="0.15174845"
                           z3="5.34273"
                           zFract="0.24786778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30116"
                           xFract="0.12011406"
                           y3="2.92419"
                           yFract="0.65197587"
                           z3="5.51258"
                           zFract="0.24839214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60189"
                           xFract="0.61919399"
                           y3="0.69471"
                           yFract="0.15489218"
                           z3="5.51121"
                           zFract="0.24829775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91101"
                           xFract="0.62329452"
                           y3="2.93661"
                           yFract="0.65474502"
                           z3="5.6660"
                           zFract="0.24807434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09374"
                           xFract="0.24669371"
                           y3="1.42341"
                           yFract="0.31736275"
                           z3="7.55199"
                           zFract="0.34765447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42297"
                           xFract="0.25594154"
                           y3="3.65397"
                           yFract="0.81468723"
                           z3="7.65615"
                           zFract="0.34500478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68202"
                           xFract="0.74421806"
                           y3="1.44921"
                           yFract="0.3231151"
                           z3="7.69997"
                           zFract="0.34712007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01444"
                           xFract="0.75564859"
                           y3="3.66567"
                           yFract="0.81729586"
                           z3="7.8062"
                           zFract="0.34458232"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.73691"
                           xFract="0.54663292"
                           y3="1.58308"
                           yFract="0.35296269"
                           z3="10.71248"
                           zFract="0.49166223"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.1878"
                           xFract="0.09884494"
                           y3="1.17764"
                           yFract="0.262566"
                           z3="10.34991"
                           zFract="0.48259982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17037"
                           xFract="0.78007913"
                           y3="3.71713"
                           yFract="0.82876935"
                           z3="9.67019"
                           zFract="0.4319328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40322"
                           xFract="0.63151684"
                           y3="3.71938"
                           yFract="0.82927101"
                           z3="9.58274"
                           zFract="0.43001944"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00671"
                           xFract="0.11898959"
                           y3="0.68103"
                           yFract="0.15184209"
                           z3="5.34415"
                           zFract="0.24793221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30123"
                           xFract="0.12019756"
                           y3="2.92356"
                           yFract="0.6518354"
                           z3="5.51264"
                           zFract="0.24839582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60154"
                           xFract="0.6191241"
                           y3="0.69473"
                           yFract="0.15489664"
                           z3="5.51161"
                           zFract="0.24831759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91023"
                           xFract="0.62323702"
                           y3="2.93577"
                           yFract="0.65455774"
                           z3="5.66586"
                           zFract="0.24807139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09351"
                           xFract="0.24670922"
                           y3="1.42287"
                           yFract="0.31724235"
                           z3="7.55137"
                           zFract="0.3476268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42239"
                           xFract="0.25574278"
                           y3="3.65475"
                           yFract="0.81486114"
                           z3="7.65547"
                           zFract="0.34497309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68304"
                           xFract="0.74464848"
                           y3="1.44711"
                           yFract="0.32264689"
                           z3="7.69896"
                           zFract="0.34707301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01439"
                           xFract="0.75557895"
                           y3="3.66621"
                           yFract="0.81741626"
                           z3="7.80856"
                           zFract="0.34469284"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.73879"
                           xFract="0.54679314"
                           y3="1.58491"
                           yFract="0.3533707"
                           z3="10.71256"
                           zFract="0.49165752"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.1857"
                           xFract="0.09835565"
                           y3="1.17839"
                           yFract="0.26273322"
                           z3="10.35192"
                           zFract="0.48269939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16719"
                           xFract="0.77937105"
                           y3="3.71797"
                           yFract="0.82895664"
                           z3="9.67051"
                           zFract="0.43195566"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40536"
                           xFract="0.6319028"
                           y3="3.71963"
                           yFract="0.82932675"
                           z3="9.58273"
                           zFract="0.43001237"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00831"
                           xFract="0.11917897"
                           y3="0.68211"
                           yFract="0.15208289"
                           z3="5.3478"
                           zFract="0.24809789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30139"
                           xFract="0.12040952"
                           y3="2.92193"
                           yFract="0.65147198"
                           z3="5.5128"
                           zFract="0.24840563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60065"
                           xFract="0.61894981"
                           y3="0.69475"
                           yFract="0.1549011"
                           z3="5.51263"
                           zFract="0.24836822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90822"
                           xFract="0.6230861"
                           y3="2.93363"
                           yFract="0.6540806"
                           z3="5.66553"
                           zFract="0.24806521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09291"
                           xFract="0.24674649"
                           y3="1.42149"
                           yFract="0.31693466"
                           z3="7.54978"
                           zFract="0.34755587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42088"
                           xFract="0.25522873"
                           y3="3.65675"
                           yFract="0.81530706"
                           z3="7.65374"
                           zFract="0.34489254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68565"
                           xFract="0.74575059"
                           y3="1.44173"
                           yFract="0.32144736"
                           z3="7.69639"
                           zFract="0.34695329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01426"
                           xFract="0.75540166"
                           y3="3.66758"
                           yFract="0.81772171"
                           z3="7.81461"
                           zFract="0.34497618"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.74362"
                           xFract="0.54720382"
                           y3="1.58962"
                           yFract="0.35442084"
                           z3="10.71276"
                           zFract="0.49164514"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.18031"
                           xFract="0.09709926"
                           y3="1.18032"
                           yFract="0.26316353"
                           z3="10.35707"
                           zFract="0.48295454"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15903"
                           xFract="0.77755359"
                           y3="3.72013"
                           yFract="0.82943823"
                           z3="9.67131"
                           zFract="0.43201332"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41087"
                           xFract="0.63289697"
                           y3="3.72027"
                           yFract="0.82946945"
                           z3="9.5827"
                           zFract="0.42999399"/>
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                     <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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00925"
                           xFract="0.11927185"
                           y3="0.68291"
                           yFract="0.15226125"
                           z3="5.35002"
                           zFract="0.24819851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3014"
                           xFract="0.12051141"
                           y3="2.92103"
                           yFract="0.65127131"
                           z3="5.51299"
                           zFract="0.24841606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60004"
                           xFract="0.61885965"
                           y3="0.6945"
                           yFract="0.15484536"
                           z3="5.5134"
                           zFract="0.2484067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90684"
                           xFract="0.62296369"
                           y3="2.93233"
                           yFract="0.65379076"
                           z3="5.6654"
                           zFract="0.24806523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09249"
                           xFract="0.24676525"
                           y3="1.42059"
                           yFract="0.316734"
                           z3="7.54891"
                           zFract="0.34751757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41989"
                           xFract="0.2549285"
                           y3="3.65773"
                           yFract="0.81552556"
                           z3="7.65263"
                           zFract="0.34484142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68721"
                           xFract="0.74642868"
                           y3="1.43834"
                           yFract="0.32069153"
                           z3="7.69472"
                           zFract="0.34687571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01406"
                           xFract="0.75528636"
                           y3="3.66827"
                           yFract="0.81787555"
                           z3="7.81798"
                           zFract="0.3451345"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.74733"
                           xFract="0.54766896"
                           y3="1.59189"
                           yFract="0.35492696"
                           z3="10.71281"
                           zFract="0.49163301"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.17836"
                           xFract="0.09667895"
                           y3="1.18071"
                           yFract="0.26325048"
                           z3="10.36014"
                           zFract="0.48310427"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15962"
                           xFract="0.77761545"
                           y3="3.7206"
                           yFract="0.82954302"
                           z3="9.67268"
                           zFract="0.43207543"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40919"
                           xFract="0.63261104"
                           y3="3.71992"
                           yFract="0.82939141"
                           z3="9.58206"
                           zFract="0.42996925"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01207"
                           xFract="0.11954938"
                           y3="0.68532"
                           yFract="0.15279859"
                           z3="5.3567"
                           zFract="0.24850131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30144"
                           xFract="0.1208179"
                           y3="2.91834"
                           yFract="0.65067155"
                           z3="5.51358"
                           zFract="0.24844826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59822"
                           xFract="0.61859331"
                           y3="0.69373"
                           yFract="0.15467368"
                           z3="5.51569"
                           zFract="0.24852121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9027"
                           xFract="0.62259534"
                           y3="2.92844"
                           yFract="0.65292344"
                           z3="5.66502"
                           zFract="0.24806576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09123"
                           xFract="0.24682041"
                           y3="1.4179"
                           yFract="0.31613424"
                           z3="7.54628"
                           zFract="0.34740169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41693"
                           xFract="0.25403194"
                           y3="3.66065"
                           yFract="0.8161766"
                           z3="7.64931"
                           zFract="0.34468855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69187"
                           xFract="0.7484591"
                           y3="1.42817"
                           yFract="0.31842403"
                           z3="7.6897"
                           zFract="0.34664256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01347"
                           xFract="0.75494129"
                           y3="3.67035"
                           yFract="0.81833931"
                           z3="7.82811"
                           zFract="0.34561035"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.75847"
                           xFract="0.54906742"
                           y3="1.59869"
                           yFract="0.35644308"
                           z3="10.71295"
                           zFract="0.49159611"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.17251"
                           xFract="0.09541582"
                           y3="1.1819"
                           yFract="0.2635158"
                           z3="10.36932"
                           zFract="0.483552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1614"
                           xFract="0.77780298"
                           y3="3.72201"
                           yFract="0.8298574"
                           z3="9.67681"
                           zFract="0.43226267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40417"
                           xFract="0.63175715"
                           y3="3.71887"
                           yFract="0.8291573"
                           z3="9.58012"
                           zFract="0.42989401"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.0126"
                           xFract="0.11960298"
                           y3="0.68576"
                           yFract="0.15289669"
                           z3="5.35793"
                           zFract="0.24855704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30145"
                           xFract="0.12087537"
                           y3="2.91784"
                           yFract="0.65056007"
                           z3="5.51369"
                           zFract="0.24845425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59788"
                           xFract="0.61854313"
                           y3="0.69359"
                           yFract="0.15464246"
                           z3="5.51612"
                           zFract="0.2485427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90194"
                           xFract="0.62252837"
                           y3="2.92772"
                           yFract="0.65276291"
                           z3="5.66495"
                           zFract="0.24806585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09099"
                           xFract="0.24682954"
                           y3="1.4174"
                           yFract="0.31602276"
                           z3="7.54579"
                           zFract="0.34738012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41638"
                           xFract="0.25386564"
                           y3="3.66119"
                           yFract="0.816297"
                           z3="7.6487"
                           zFract="0.34466048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69273"
                           xFract="0.74883527"
                           y3="1.42628"
                           yFract="0.31800264"
                           z3="7.68877"
                           zFract="0.34659938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01336"
                           xFract="0.75487782"
                           y3="3.67073"
                           yFract="0.81842403"
                           z3="7.82998"
                           zFract="0.3456982"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76054"
                           xFract="0.54932767"
                           y3="1.59995"
                           yFract="0.35672401"
                           z3="10.71297"
                           zFract="0.49158897"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.17142"
                           xFract="0.09518065"
                           y3="1.18212"
                           yFract="0.26356485"
                           z3="10.37103"
                           zFract="0.4836354"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16173"
                           xFract="0.7778379"
                           y3="3.72227"
                           yFract="0.82991536"
                           z3="9.67758"
                           zFract="0.43229759"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40324"
                           xFract="0.63159845"
                           y3="3.71868"
                           yFract="0.82911494"
                           z3="9.57976"
                           zFract="0.42988004"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01282"
                           xFract="0.11961219"
                           y3="0.68606"
                           yFract="0.15296358"
                           z3="5.3580"
                           zFract="0.24855921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30078"
                           xFract="0.12072474"
                           y3="2.91803"
                           yFract="0.65060244"
                           z3="5.51388"
                           zFract="0.24846482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5975"
                           xFract="0.61863292"
                           y3="0.69212"
                           yFract="0.15431471"
                           z3="5.51658"
                           zFract="0.24856794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90132"
                           xFract="0.62245071"
                           y3="2.92734"
                           yFract="0.65267819"
                           z3="5.66545"
                           zFract="0.24809185"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0912"
                           xFract="0.24688902"
                           y3="1.41723"
                           yFract="0.31598486"
                           z3="7.54597"
                           zFract="0.34738828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4161"
                           xFract="0.25392812"
                           y3="3.66014"
                           yFract="0.81606289"
                           z3="7.64839"
                           zFract="0.34464842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69339"
                           xFract="0.74911502"
                           y3="1.42491"
                           yFract="0.31769719"
                           z3="7.68789"
                           zFract="0.34655827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01261"
                           xFract="0.75479057"
                           y3="3.67021"
                           yFract="0.81830809"
                           z3="7.83151"
                           zFract="0.34577338"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76121"
                           xFract="0.54931948"
                           y3="1.60119"
                           yFract="0.35700048"
                           z3="10.71261"
                           zFract="0.49156799"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.17488"
                           xFract="0.09589178"
                           y3="1.18174"
                           yFract="0.26348013"
                           z3="10.37423"
                           zFract="0.48377693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16188"
                           xFract="0.77790911"
                           y3="3.72189"
                           yFract="0.82983064"
                           z3="9.6789"
                           zFract="0.43236003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40243"
                           xFract="0.63154959"
                           y3="3.71771"
                           yFract="0.82889867"
                           z3="9.57935"
                           zFract="0.42986467"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01349"
                           xFract="0.11964288"
                           y3="0.68695"
                           yFract="0.15316201"
                           z3="5.3582"
                           zFract="0.24856522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29878"
                           xFract="0.12027255"
                           y3="2.91862"
                           yFract="0.65073398"
                           z3="5.51445"
                           zFract="0.24849648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59636"
                           xFract="0.61890453"
                           y3="0.68769"
                           yFract="0.153327"
                           z3="5.51796"
                           zFract="0.2486437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89947"
                           xFract="0.62221744"
                           y3="2.92622"
                           yFract="0.65242847"
                           z3="5.66697"
                           zFract="0.24817072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09182"
                           xFract="0.24706553"
                           y3="1.41672"
                           yFract="0.31587115"
                           z3="7.54652"
                           zFract="0.34741328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41529"
                           xFract="0.25412248"
                           y3="3.65698"
                           yFract="0.81535834"
                           z3="7.64748"
                           zFract="0.34461313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69538"
                           xFract="0.7499551"
                           y3="1.42081"
                           yFract="0.31678305"
                           z3="7.68526"
                           zFract="0.34643538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01035"
                           xFract="0.75452802"
                           y3="3.66864"
                           yFract="0.81795805"
                           z3="7.83611"
                           zFract="0.34599941"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76322"
                           xFract="0.54929603"
                           y3="1.6049"
                           yFract="0.35782766"
                           z3="10.71152"
                           zFract="0.4915046"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.18528"
                           xFract="0.09803012"
                           y3="1.18059"
                           yFract="0.26322373"
                           z3="10.38383"
                           zFract="0.48420148"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16234"
                           xFract="0.77812576"
                           y3="3.72074"
                           yFract="0.82957424"
                           z3="9.68286"
                           zFract="0.43254733"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4000"
                           xFract="0.63140521"
                           y3="3.71478"
                           yFract="0.8282454"
                           z3="9.57811"
                           zFract="0.42981811"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01483"
                           xFract="0.11970536"
                           y3="0.68872"
                           yFract="0.15355665"
                           z3="5.35861"
                           zFract="0.24857772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29478"
                           xFract="0.11936707"
                           y3="2.91981"
                           yFract="0.6509993"
                           z3="5.51561"
                           zFract="0.24856073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59408"
                           xFract="0.61944775"
                           y3="0.67883"
                           yFract="0.15135158"
                           z3="5.52071"
                           zFract="0.24879473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89577"
                           xFract="0.62175202"
                           y3="2.92397"
                           yFract="0.65192682"
                           z3="5.6700"
                           zFract="0.24832802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09306"
                           xFract="0.24741854"
                           y3="1.4157"
                           yFract="0.31564373"
                           z3="7.54762"
                           zFract="0.34746327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41367"
                           xFract="0.25450898"
                           y3="3.65068"
                           yFract="0.8139537"
                           z3="7.64565"
                           zFract="0.34454204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69935"
                           xFract="0.75163555"
                           y3="1.41259"
                           yFract="0.31495032"
                           z3="7.6800"
                           zFract="0.34618964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00583"
                           xFract="0.75400179"
                           y3="3.66551"
                           yFract="0.81726018"
                           z3="7.84529"
                           zFract="0.34645051"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76724"
                           xFract="0.54924691"
                           y3="1.61234"
                           yFract="0.35948648"
                           z3="10.70934"
                           zFract="0.49137779"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.20606"
                           xFract="0.10230183"
                           y3="1.1783"
                           yFract="0.26271315"
                           z3="10.40303"
                           zFract="0.48505061"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16325"
                           xFract="0.77855602"
                           y3="3.71845"
                           yFract="0.82906366"
                           z3="9.69079"
                           zFract="0.43292243"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39514"
                           xFract="0.63111534"
                           y3="3.70893"
                           yFract="0.82694109"
                           z3="9.57563"
                           zFract="0.42972497"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01492"
                           xFract="0.11971498"
                           y3="0.68879"
                           yFract="0.15357226"
                           z3="5.35845"
                           zFract="0.2485698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2942"
                           xFract="0.1192405"
                           y3="2.91994"
                           yFract="0.65102829"
                           z3="5.51577"
                           zFract="0.24856973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59376"
                           xFract="0.6195125"
                           y3="0.67769"
                           yFract="0.15109741"
                           z3="5.52097"
                           zFract="0.24880982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89524"
                           xFract="0.6216862"
                           y3="2.92364"
                           yFract="0.65185324"
                           z3="5.67035"
                           zFract="0.24834661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09328"
                           xFract="0.24748772"
                           y3="1.41546"
                           yFract="0.31559022"
                           z3="7.5479"
                           zFract="0.34747623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41354"
                           xFract="0.25460046"
                           y3="3.64963"
                           yFract="0.81371959"
                           z3="7.64555"
                           zFract="0.34453946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69978"
                           xFract="0.75183196"
                           y3="1.41157"
                           yFract="0.31472291"
                           z3="7.67951"
                           zFract="0.346167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00519"
                           xFract="0.7539547"
                           y3="3.66482"
                           yFract="0.81710634"
                           z3="7.84645"
                           zFract="0.3465082"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76884"
                           xFract="0.54945073"
                           y3="1.61329"
                           yFract="0.35969829"
                           z3="10.7090"
                           zFract="0.49135556"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.2086"
                           xFract="0.10281843"
                           y3="1.17807"
                           yFract="0.26266187"
                           z3="10.40593"
                           zFract="0.4851804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16175"
                           xFract="0.77831712"
                           y3="3.71799"
                           yFract="0.8289611"
                           z3="9.69166"
                           zFract="0.43296854"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39603"
                           xFract="0.63139514"
                           y3="3.70796"
                           yFract="0.82672481"
                           z3="9.57563"
                           zFract="0.42972402"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01517"
                           xFract="0.11973999"
                           y3="0.6890"
                           yFract="0.15361908"
                           z3="5.35795"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29248"
                           xFract="0.11886244"
                           y3="2.92035"
                           yFract="0.6511197"
                           z3="5.51628"
                           zFract="0.24859806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59279"
                           xFract="0.6197048"
                           y3="0.67427"
                           yFract="0.15033489"
                           z3="5.52178"
                           zFract="0.24885652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89368"
                           xFract="0.62149345"
                           y3="2.92266"
                           yFract="0.65163474"
                           z3="5.67138"
                           zFract="0.24840131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09391"
                           xFract="0.24768727"
                           y3="1.41476"
                           yFract="0.31543415"
                           z3="7.54872"
                           zFract="0.34751425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41316"
                           xFract="0.25487573"
                           y3="3.64649"
                           yFract="0.8130195"
                           z3="7.64524"
                           zFract="0.34453118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70108"
                           xFract="0.75242314"
                           y3="1.40851"
                           yFract="0.31404065"
                           z3="7.67805"
                           zFract="0.34609952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00328"
                           xFract="0.75381423"
                           y3="3.66276"
                           yFract="0.81664705"
                           z3="7.84992"
                           zFract="0.34668076"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.77364"
                           xFract="0.55006329"
                           y3="1.61613"
                           yFract="0.3603315"
                           z3="10.70796"
                           zFract="0.49128793"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.21623"
                           xFract="0.10437016"
                           y3="1.17738"
                           yFract="0.26250803"
                           z3="10.41465"
                           zFract="0.48557068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15726"
                           xFract="0.77760344"
                           y3="3.7166"
                           yFract="0.82865118"
                           z3="9.69426"
                           zFract="0.43310641"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39871"
                           xFract="0.63223534"
                           y3="3.70506"
                           yFract="0.82607823"
                           z3="9.57561"
                           zFract="0.42972019"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a5 a10" 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01568"
                           xFract="0.11979305"
                           y3="0.68941"
                           yFract="0.15371049"
                           z3="5.35697"
                           zFract="0.24849679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28903"
                           xFract="0.11810438"
                           y3="2.92117"
                           yFract="0.65130253"
                           z3="5.51728"
                           zFract="0.24865379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59087"
                           xFract="0.62009328"
                           y3="0.66743"
                           yFract="0.14880984"
                           z3="5.52338"
                           zFract="0.24894892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89055"
                           xFract="0.62110601"
                           y3="2.9207"
                           yFract="0.65119774"
                           z3="5.67345"
                           zFract="0.24851121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09519"
                           xFract="0.24809132"
                           y3="1.41335"
                           yFract="0.31511977"
                           z3="7.55038"
                           zFract="0.34759118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4124"
                           xFract="0.25542738"
                           y3="3.6402"
                           yFract="0.81161708"
                           z3="7.64463"
                           zFract="0.34451512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70367"
                           xFract="0.75360245"
                           y3="1.4024"
                           yFract="0.31267837"
                           z3="7.67512"
                           zFract="0.34596411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99944"
                           xFract="0.75352942"
                           y3="3.65864"
                           yFract="0.81572845"
                           z3="7.85686"
                           zFract="0.34702594"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.78326"
                           xFract="0.55129007"
                           y3="1.62183"
                           yFract="0.36160237"
                           z3="10.70589"
                           zFract="0.49115305"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.23149"
                           xFract="0.10747252"
                           y3="1.17601"
                           yFract="0.26220257"
                           z3="10.43209"
                           zFract="0.48635122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14827"
                           xFract="0.77617417"
                           y3="3.71382"
                           yFract="0.82803136"
                           z3="9.69945"
                           zFract="0.4333817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40406"
                           xFract="0.63391381"
                           y3="3.69926"
                           yFract="0.82478507"
                           z3="9.57558"
                           zFract="0.42971302"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01535"
                           xFract="0.11975813"
                           y3="0.68915"
                           yFract="0.15365252"
                           z3="5.3576"
                           zFract="0.24852788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29124"
                           xFract="0.11858939"
                           y3="2.92065"
                           yFract="0.65118659"
                           z3="5.51664"
                           zFract="0.24861811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5921"
                           xFract="0.61984462"
                           y3="0.67181"
                           yFract="0.1497864"
                           z3="5.52235"
                           zFract="0.2488895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89255"
                           xFract="0.62135273"
                           y3="2.92196"
                           yFract="0.65147867"
                           z3="5.67212"
                           zFract="0.24844063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09438"
                           xFract="0.24783477"
                           y3="1.41425"
                           yFract="0.31532044"
                           z3="7.54932"
                           zFract="0.34754203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41289"
                           xFract="0.25507564"
                           y3="3.64422"
                           yFract="0.81251338"
                           z3="7.64502"
                           zFract="0.34452538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70201"
                           xFract="0.75284727"
                           y3="1.40631"
                           yFract="0.31355014"
                           z3="7.67699"
                           zFract="0.34605053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00189"
                           xFract="0.75370987"
                           y3="3.66128"
                           yFract="0.81631707"
                           z3="7.85242"
                           zFract="0.34680512"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.77711"
                           xFract="0.55050536"
                           y3="1.61819"
                           yFract="0.36079079"
                           z3="10.70722"
                           zFract="0.49123959"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.22173"
                           xFract="0.10548789"
                           y3="1.17689"
                           yFract="0.26239878"
                           z3="10.42094"
                           zFract="0.4858522"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15402"
                           xFract="0.77708923"
                           y3="3.71559"
                           yFract="0.828426"
                           z3="9.69613"
                           zFract="0.43320561"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40064"
                           xFract="0.63284059"
                           y3="3.70297"
                           yFract="0.82561225"
                           z3="9.5756"
                           zFract="0.42971764"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01521"
                           xFract="0.11977216"
                           y3="0.68878"
                           yFract="0.15357003"
                           z3="5.3571"
                           zFract="0.24850533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29067"
                           xFract="0.11848586"
                           y3="2.92059"
                           yFract="0.65117321"
                           z3="5.51685"
                           zFract="0.24862975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59173"
                           xFract="0.61987082"
                           y3="0.67093"
                           yFract="0.1495902"
                           z3="5.52241"
                           zFract="0.24889486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89193"
                           xFract="0.62128618"
                           y3="2.92148"
                           yFract="0.65137165"
                           z3="5.67225"
                           zFract="0.24844935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09463"
                           xFract="0.24795196"
                           y3="1.41363"
                           yFract="0.3151822"
                           z3="7.54982"
                           zFract="0.34756592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41293"
                           xFract="0.25523331"
                           y3="3.64287"
                           yFract="0.81221238"
                           z3="7.64519"
                           zFract="0.34453553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70222"
                           xFract="0.75299116"
                           y3="1.40538"
                           yFract="0.31334279"
                           z3="7.67714"
                           zFract="0.34605855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00137"
                           xFract="0.75375372"
                           y3="3.65998"
                           yFract="0.81602722"
                           z3="7.85293"
                           zFract="0.34683284"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.78161"
                           xFract="0.55130648"
                           y3="1.61881"
                           yFract="0.36092903"
                           z3="10.70672"
                           zFract="0.49120199"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.22334"
                           xFract="0.10578138"
                           y3="1.17705"
                           yFract="0.26243445"
                           z3="10.42458"
                           zFract="0.48601891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15355"
                           xFract="0.77708277"
                           y3="3.71483"
                           yFract="0.82825655"
                           z3="9.69752"
                           zFract="0.43327378"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40024"
                           xFract="0.6329254"
                           y3="3.70151"
                           yFract="0.82528673"
                           z3="9.57602"
                           zFract="0.42974103"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01482"
                           xFract="0.11981338"
                           y3="0.68773"
                           yFract="0.15333592"
                           z3="5.35567"
                           zFract="0.24844079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28906"
                           xFract="0.11819348"
                           y3="2.92042"
                           yFract="0.65113531"
                           z3="5.51744"
                           zFract="0.2486625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59069"
                           xFract="0.61994853"
                           y3="0.66842"
                           yFract="0.14903057"
                           z3="5.52256"
                           zFract="0.24890913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89013"
                           xFract="0.62108923"
                           y3="2.92012"
                           yFract="0.65106842"
                           z3="5.67261"
                           zFract="0.24847379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09535"
                           xFract="0.24828774"
                           y3="1.41186"
                           yFract="0.31478756"
                           z3="7.55126"
                           zFract="0.3476347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41305"
                           xFract="0.2556841"
                           y3="3.63902"
                           yFract="0.81135399"
                           z3="7.64566"
                           zFract="0.34456378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70283"
                           xFract="0.75340452"
                           y3="1.40272"
                           yFract="0.31274971"
                           z3="7.67756"
                           zFract="0.34608104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99987"
                           xFract="0.75387244"
                           y3="3.6563"
                           yFract="0.81520673"
                           z3="7.85437"
                           zFract="0.34691121"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.79446"
                           xFract="0.55359196"
                           y3="1.6206"
                           yFract="0.36132812"
                           z3="10.7053"
                           zFract="0.49109497"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.22792"
                           xFract="0.10661685"
                           y3="1.1775"
                           yFract="0.26253478"
                           z3="10.43497"
                           zFract="0.48649483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15222"
                           xFract="0.77706665"
                           y3="3.71266"
                           yFract="0.82777272"
                           z3="9.70147"
                           zFract="0.43346748"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39912"
                           xFract="0.63317312"
                           y3="3.69733"
                           yFract="0.82435476"
                           z3="9.57721"
                           zFract="0.42980735"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01402"
                           xFract="0.11989305"
                           y3="0.68562"
                           yFract="0.15286548"
                           z3="5.35281"
                           zFract="0.24831177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28584"
                           xFract="0.1176065"
                           y3="2.9201"
                           yFract="0.65106396"
                           z3="5.51863"
                           zFract="0.24872844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58859"
                           xFract="0.62009785"
                           y3="0.66342"
                           yFract="0.14791577"
                           z3="5.52286"
                           zFract="0.24893768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88655"
                           xFract="0.62069809"
                           y3="2.91741"
                           yFract="0.6504642"
                           z3="5.67334"
                           zFract="0.24852306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0968"
                           xFract="0.24896123"
                           y3="1.40832"
                           yFract="0.31399829"
                           z3="7.55414"
                           zFract="0.34777222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41329"
                           xFract="0.25658568"
                           y3="3.63132"
                           yFract="0.8096372"
                           z3="7.64659"
                           zFract="0.34461979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70405"
                           xFract="0.75423012"
                           y3="1.39741"
                           yFract="0.3115658"
                           z3="7.67841"
                           zFract="0.34612646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99688"
                           xFract="0.75411291"
                           y3="3.64893"
                           yFract="0.81356352"
                           z3="7.85726"
                           zFract="0.34706841"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.82015"
                           xFract="0.55816209"
                           y3="1.62417"
                           yFract="0.36212409"
                           z3="10.70247"
                           zFract="0.49088145"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.23707"
                           xFract="0.10828586"
                           y3="1.1784"
                           yFract="0.26273545"
                           z3="10.45575"
                           zFract="0.48744669"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14957"
                           xFract="0.77703634"
                           y3="3.70832"
                           yFract="0.82680508"
                           z3="9.70939"
                           zFract="0.4338558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39688"
                           xFract="0.63366743"
                           y3="3.68898"
                           yFract="0.82249304"
                           z3="9.57959"
                           zFract="0.42993998"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01243"
                           xFract="0.12005212"
                           y3="0.68142"
                           yFract="0.15192905"
                           z3="5.34709"
                           zFract="0.24805368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2794"
                           xFract="0.11643365"
                           y3="2.91945"
                           yFract="0.65091904"
                           z3="5.5210"
                           zFract="0.24885985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58441"
                           xFract="0.62040257"
                           y3="0.6534"
                           yFract="0.14568172"
                           z3="5.52346"
                           zFract="0.24899477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87939"
                           xFract="0.61991803"
                           y3="2.91197"
                           yFract="0.6492513"
                           z3="5.67479"
                           zFract="0.24862117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09968"
                           xFract="0.25030545"
                           y3="1.40123"
                           yFract="0.3124175"
                           z3="7.5599"
                           zFract="0.34804733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41378"
                           xFract="0.25838966"
                           y3="3.61593"
                           yFract="0.80620585"
                           z3="7.64847"
                           zFract="0.34473272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70649"
                           xFract="0.75588132"
                           y3="1.38679"
                           yFract="0.30919797"
                           z3="7.68009"
                           zFract="0.34621637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99089"
                           xFract="0.75459193"
                           y3="3.63419"
                           yFract="0.81027709"
                           z3="7.86303"
                           zFract="0.34738236"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.87154"
                           xFract="0.56730429"
                           y3="1.63131"
                           yFract="0.36371602"
                           z3="10.69679"
                           zFract="0.49045342"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.25539"
                           xFract="0.11162773"
                           y3="1.1802"
                           yFract="0.26313677"
                           z3="10.49731"
                           zFract="0.48935036"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14425"
                           xFract="0.77697185"
                           y3="3.69964"
                           yFract="0.82486979"
                           z3="9.72523"
                           zFract="0.4346325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3924"
                           xFract="0.63465828"
                           y3="3.67226"
                           yFract="0.81876516"
                           z3="9.58436"
                           zFract="0.43020573"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01335"
                           xFract="0.11996121"
                           y3="0.68384"
                           yFract="0.15246861"
                           z3="5.35039"
                           zFract="0.24820258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28311"
                           xFract="0.11710981"
                           y3="2.91982"
                           yFract="0.65100153"
                           z3="5.51964"
                           zFract="0.2487844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58682"
                           xFract="0.62022767"
                           y3="0.65917"
                           yFract="0.1469682"
                           z3="5.52312"
                           zFract="0.24896215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88352"
                           xFract="0.62036886"
                           y3="2.9151"
                           yFract="0.64994917"
                           z3="5.67396"
                           zFract="0.2485649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09802"
                           xFract="0.24953139"
                           y3="1.40531"
                           yFract="0.31332718"
                           z3="7.55658"
                           zFract="0.34788877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4135"
                           xFract="0.2573504"
                           y3="3.6248"
                           yFract="0.8081835"
                           z3="7.64739"
                           zFract="0.3446678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70508"
                           xFract="0.75492903"
                           y3="1.39291"
                           yFract="0.31056248"
                           z3="7.67912"
                           zFract="0.34616448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99434"
                           xFract="0.75431599"
                           y3="3.64268"
                           yFract="0.81217002"
                           z3="7.8597"
                           zFract="0.34720122"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.84194"
                           xFract="0.56203821"
                           y3="1.6272"
                           yFract="0.36279966"
                           z3="10.70006"
                           zFract="0.49069988"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.24484"
                           xFract="0.10970362"
                           y3="1.17916"
                           yFract="0.26290489"
                           z3="10.47337"
                           zFract="0.48825378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14731"
                           xFract="0.77700812"
                           y3="3.70464"
                           yFract="0.82598459"
                           z3="9.71611"
                           zFract="0.43418531"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39498"
                           xFract="0.63408753"
                           y3="3.68189"
                           yFract="0.82091226"
                           z3="9.58161"
                           zFract="0.43005255"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01185"
                           xFract="0.11996887"
                           y3="0.68116"
                           yFract="0.15187108"
                           z3="5.3512"
                           zFract="0.24824957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2823"
                           xFract="0.1172342"
                           y3="2.91729"
                           yFract="0.65043745"
                           z3="5.52008"
                           zFract="0.24881171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58596"
                           xFract="0.61999477"
                           y3="0.65977"
                           yFract="0.14710197"
                           z3="5.52318"
                           zFract="0.24896646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88221"
                           xFract="0.62037992"
                           y3="2.91272"
                           yFract="0.64941852"
                           z3="5.67293"
                           zFract="0.24852409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09818"
                           xFract="0.25009764"
                           y3="1.40049"
                           yFract="0.31225251"
                           z3="7.55749"
                           zFract="0.34793926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41366"
                           xFract="0.25763234"
                           y3="3.62254"
                           yFract="0.80767962"
                           z3="7.64848"
                           zFract="0.3447225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70443"
                           xFract="0.75520541"
                           y3="1.38929"
                           yFract="0.30975537"
                           z3="7.68218"
                           zFract="0.34631668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99521"
                           xFract="0.75492733"
                           y3="3.63869"
                           yFract="0.81128041"
                           z3="7.85867"
                           zFract="0.34715681"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.85197"
                           xFract="0.56421164"
                           y3="1.62509"
                           yFract="0.36232921"
                           z3="10.69767"
                           zFract="0.49056177"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.2571"
                           xFract="0.11175064"
                           y3="1.18207"
                           yFract="0.26355371"
                           z3="10.48422"
                           zFract="0.48872511"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14843"
                           xFract="0.77753452"
                           y3="3.70185"
                           yFract="0.82536253"
                           z3="9.72027"
                           zFract="0.43438288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39105"
                           xFract="0.63386751"
                           y3="3.67703"
                           yFract="0.81982868"
                           z3="9.5854"
                           zFract="0.4302507"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.01015"
                           xFract="0.11998006"
                           y3="0.6781"
                           yFract="0.15118882"
                           z3="5.35212"
                           zFract="0.24830296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28137"
                           xFract="0.11737426"
                           y3="2.91441"
                           yFract="0.64979532"
                           z3="5.52059"
                           zFract="0.24884325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58497"
                           xFract="0.61972674"
                           y3="0.66046"
                           yFract="0.14725581"
                           z3="5.52325"
                           zFract="0.24897146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88071"
                           xFract="0.62039202"
                           y3="2.9100"
                           yFract="0.64881207"
                           z3="5.67177"
                           zFract="0.24847826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09836"
                           xFract="0.2507455"
                           y3="1.39497"
                           yFract="0.31102178"
                           z3="7.55854"
                           zFract="0.34799747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41385"
                           xFract="0.2579545"
                           y3="3.61997"
                           yFract="0.80710661"
                           z3="7.64974"
                           zFract="0.34478565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70369"
                           xFract="0.75552103"
                           y3="1.38516"
                           yFract="0.30883455"
                           z3="7.68568"
                           zFract="0.34649074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9962"
                           xFract="0.75562517"
                           y3="3.63413"
                           yFract="0.81026372"
                           z3="7.8575"
                           zFract="0.3471064"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.86342"
                           xFract="0.56669181"
                           y3="1.62269"
                           yFract="0.36179411"
                           z3="10.69495"
                           zFract="0.4904045"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.2711"
                           xFract="0.11408741"
                           y3="1.1854"
                           yFract="0.26429616"
                           z3="10.49662"
                           zFract="0.48926381"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1497"
                           xFract="0.77813433"
                           y3="3.69866"
                           yFract="0.82465129"
                           z3="9.72503"
                           zFract="0.43460898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38657"
                           xFract="0.63361891"
                           y3="3.67147"
                           yFract="0.81858902"
                           z3="9.58973"
                           zFract="0.43047707"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00675"
                           xFract="0.12000244"
                           y3="0.67198"
                           yFract="0.14982431"
                           z3="5.35397"
                           zFract="0.24841022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27951"
                           xFract="0.11765661"
                           y3="2.90863"
                           yFract="0.64850662"
                           z3="5.52161"
                           zFract="0.24890636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5830"
                           xFract="0.6191915"
                           y3="0.66185"
                           yFract="0.14756573"
                           z3="5.52339"
                           zFract="0.24898142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87771"
                           xFract="0.62041732"
                           y3="2.90455"
                           yFract="0.64759694"
                           z3="5.66943"
                           zFract="0.24838569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09872"
                           xFract="0.25204012"
                           y3="1.38394"
                           yFract="0.30856254"
                           z3="7.56062"
                           zFract="0.34811292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41424"
                           xFract="0.25860187"
                           y3="3.61482"
                           yFract="0.80595837"
                           z3="7.65224"
                           zFract="0.344911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70221"
                           xFract="0.75615339"
                           y3="1.37689"
                           yFract="0.30699067"
                           z3="7.69268"
                           zFract="0.34683887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99818"
                           xFract="0.75701974"
                           y3="3.62502"
                           yFract="0.80823256"
                           z3="7.85514"
                           zFract="0.34700463"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.88633"
                           xFract="0.57165408"
                           y3="1.61789"
                           yFract="0.3607239"
                           z3="10.68949"
                           zFract="0.49008897"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.29912"
                           xFract="0.11876593"
                           y3="1.19205"
                           yFract="0.26577884"
                           z3="10.52141"
                           zFract="0.49034069"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15225"
                           xFract="0.77933479"
                           y3="3.69229"
                           yFract="0.82323104"
                           z3="9.73456"
                           zFract="0.43506159"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37759"
                           xFract="0.63311671"
                           y3="3.66036"
                           yFract="0.81611194"
                           z3="9.59839"
                           zFract="0.43092985"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00823"
                           xFract="0.11999203"
                           y3="0.67465"
                           yFract="0.15041961"
                           z3="5.35316"
                           zFract="0.2483633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28032"
                           xFract="0.11753333"
                           y3="2.91115"
                           yFract="0.64906848"
                           z3="5.52117"
                           zFract="0.24887907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58386"
                           xFract="0.61942551"
                           y3="0.66124"
                           yFract="0.14742972"
                           z3="5.52333"
                           zFract="0.24897713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87902"
                           xFract="0.62040625"
                           y3="2.90693"
                           yFract="0.64812759"
                           z3="5.67045"
                           zFract="0.24842603"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09856"
                           xFract="0.25147497"
                           y3="1.38875"
                           yFract="0.30963497"
                           z3="7.55971"
                           zFract="0.34806244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41407"
                           xFract="0.25831911"
                           y3="3.61707"
                           yFract="0.80646003"
                           z3="7.65115"
                           zFract="0.34485634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70286"
                           xFract="0.75587812"
                           y3="1.3805"
                           yFract="0.30779556"
                           z3="7.68962"
                           zFract="0.34668669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99732"
                           xFract="0.75641256"
                           y3="3.62899"
                           yFract="0.8091177"
                           z3="7.85617"
                           zFract="0.34704905"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.87634"
                           xFract="0.56948949"
                           y3="1.61999"
                           yFract="0.36119212"
                           z3="10.69187"
                           zFract="0.4902265"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.2869"
                           xFract="0.11672553"
                           y3="1.18915"
                           yFract="0.26513226"
                           z3="10.5106"
                           zFract="0.48987111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15114"
                           xFract="0.77881144"
                           y3="3.69507"
                           yFract="0.82385087"
                           z3="9.7304"
                           zFract="0.43486401"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3815"
                           xFract="0.63333509"
                           y3="3.6652"
                           yFract="0.81719107"
                           z3="9.59462"
                           zFract="0.43073273"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00772"
                           xFract="0.11999228"
                           y3="0.67376"
                           yFract="0.15022118"
                           z3="5.35356"
                           zFract="0.24838512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28009"
                           xFract="0.1175866"
                           y3="2.91027"
                           yFract="0.64887227"
                           z3="5.52129"
                           zFract="0.24888686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58362"
                           xFract="0.61935246"
                           y3="0.66148"
                           yFract="0.14748323"
                           z3="5.52337"
                           zFract="0.24897931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87871"
                           xFract="0.62043184"
                           y3="2.90616"
                           yFract="0.64795591"
                           z3="5.67014"
                           zFract="0.24841359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09857"
                           xFract="0.25165794"
                           y3="1.38712"
                           yFract="0.30927155"
                           z3="7.55995"
                           zFract="0.34807645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41412"
                           xFract="0.25840319"
                           y3="3.6164"
                           yFract="0.80631064"
                           z3="7.6515"
                           zFract="0.34487382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70258"
                           xFract="0.75595282"
                           y3="1.37934"
                           yFract="0.30753692"
                           z3="7.69071"
                           zFract="0.34674083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99769"
                           xFract="0.75662291"
                           y3="3.62774"
                           yFract="0.80883901"
                           z3="7.85592"
                           zFract="0.34703828"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.87948"
                           xFract="0.57020316"
                           y3="1.61903"
                           yFract="0.36097808"
                           z3="10.69109"
                           zFract="0.49018227"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.29101"
                           xFract="0.11740683"
                           y3="1.19017"
                           yFract="0.26535968"
                           z3="10.51393"
                           zFract="0.49001455"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15024"
                           xFract="0.77874406"
                           y3="3.69411"
                           yFract="0.82363683"
                           z3="9.73136"
                           zFract="0.43491348"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38156"
                           xFract="0.63351106"
                           y3="3.66372"
                           yFract="0.81686109"
                           z3="9.59608"
                           zFract="0.43080387"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00619"
                           xFract="0.11999524"
                           y3="0.67107"
                           yFract="0.14962141"
                           z3="5.35477"
                           zFract="0.24845108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27939"
                           xFract="0.1177467"
                           y3="2.90761"
                           yFract="0.6482792"
                           z3="5.52166"
                           zFract="0.24891077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58288"
                           xFract="0.61912943"
                           y3="0.6622"
                           yFract="0.14764376"
                           z3="5.5235"
                           zFract="0.24898637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87778"
                           xFract="0.6205086"
                           y3="2.90385"
                           yFract="0.64744087"
                           z3="5.66922"
                           zFract="0.24837676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09859"
                           xFract="0.25220712"
                           y3="1.38221"
                           yFract="0.30817682"
                           z3="7.56065"
                           zFract="0.3481176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41429"
                           xFract="0.25865818"
                           y3="3.6144"
                           yFract="0.80586473"
                           z3="7.65257"
                           zFract="0.34492712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70176"
                           xFract="0.75617968"
                           y3="1.37587"
                           yFract="0.30676325"
                           z3="7.69395"
                           zFract="0.34690175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9988"
                           xFract="0.75725621"
                           y3="3.62397"
                           yFract="0.80799845"
                           z3="7.85516"
                           zFract="0.34700554"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.88888"
                           xFract="0.57233698"
                           y3="1.61618"
                           yFract="0.36034264"
                           z3="10.68874"
                           zFract="0.4900491"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.30332"
                           xFract="0.11944463"
                           y3="1.19325"
                           yFract="0.26604639"
                           z3="10.52394"
                           zFract="0.49044586"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14755"
                           xFract="0.77854165"
                           y3="3.69125"
                           yFract="0.82299916"
                           z3="9.73422"
                           zFract="0.43506086"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38172"
                           xFract="0.63403511"
                           y3="3.65928"
                           yFract="0.81587115"
                           z3="9.60046"
                           zFract="0.43101734"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="1.00312"
                           xFract="0.11999813"
                           y3="0.6657"
                           yFract="0.14842412"
                           z3="5.35718"
                           zFract="0.24858254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27801"
                           xFract="0.11806853"
                           y3="2.90231"
                           yFract="0.64709751"
                           z3="5.52241"
                           zFract="0.24895897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58141"
                           xFract="0.6186842"
                           y3="0.66365"
                           yFract="0.14796706"
                           z3="5.52376"
                           zFract="0.24900045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87591"
                           xFract="0.62066018"
                           y3="2.89923"
                           yFract="0.6464108"
                           z3="5.66738"
                           zFract="0.24830312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09864"
                           xFract="0.25330631"
                           y3="1.3724"
                           yFract="0.30598958"
                           z3="7.56206"
                           zFract="0.34820032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41461"
                           xFract="0.25916318"
                           y3="3.61041"
                           yFract="0.80497512"
                           z3="7.65471"
                           zFract="0.34503376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70011"
                           xFract="0.75663257"
                           y3="1.36892"
                           yFract="0.30521368"
                           z3="7.70043"
                           zFract="0.34722365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00101"
                           xFract="0.75851977"
                           y3="3.61644"
                           yFract="0.80631956"
                           z3="7.85365"
                           zFract="0.34694054"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.90769"
                           xFract="0.57660656"
                           y3="1.61048"
                           yFract="0.35907178"
                           z3="10.68404"
                           zFract="0.48978274"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.32795"
                           xFract="0.12352441"
                           y3="1.19939"
                           yFract="0.26741536"
                           z3="10.54394"
                           zFract="0.49130752"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14215"
                           xFract="0.77813295"
                           y3="3.68553"
                           yFract="0.82172383"
                           z3="9.73994"
                           zFract="0.43535569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38205"
                           xFract="0.63508625"
                           y3="3.65039"
                           yFract="0.81388904"
                           z3="9.60922"
                           zFract="0.43144426"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99699"
                           xFract="0.12000583"
                           y3="0.65496"
                           yFract="0.14602954"
                           z3="5.3620"
                           zFract="0.24884542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27523"
                           xFract="0.11870834"
                           y3="2.89171"
                           yFract="0.64473414"
                           z3="5.5239"
                           zFract="0.24905494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57847"
                           xFract="0.61779595"
                           y3="0.66653"
                           yFract="0.14860918"
                           z3="5.52427"
                           zFract="0.24902817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87219"
                           xFract="0.62096499"
                           y3="2.89001"
                           yFract="0.64435511"
                           z3="5.66369"
                           zFract="0.24815527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09872"
                           xFract="0.25550082"
                           y3="1.35278"
                           yFract="0.30161512"
                           z3="7.56488"
                           zFract="0.34836582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41526"
                           xFract="0.26017623"
                           y3="3.60242"
                           yFract="0.80319367"
                           z3="7.65899"
                           zFract="0.34524703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69681"
                           xFract="0.75753612"
                           y3="1.35504"
                           yFract="0.30211901"
                           z3="7.71339"
                           zFract="0.34786741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00545"
                           xFract="0.76105186"
                           y3="3.60137"
                           yFract="0.80295956"
                           z3="7.85062"
                           zFract="0.34681003"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.94531"
                           xFract="0.58514793"
                           y3="1.59906"
                           yFract="0.35652558"
                           z3="10.67464"
                           zFract="0.48925006"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.3772"
                           xFract="0.1316798"
                           y3="1.21169"
                           yFract="0.27015777"
                           z3="10.58396"
                           zFract="0.4930318"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13136"
                           xFract="0.77731859"
                           y3="3.67408"
                           yFract="0.81917095"
                           z3="9.75138"
                           zFract="0.43594534"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3827"
                           xFract="0.6371866"
                           y3="3.63261"
                           yFract="0.80992482"
                           z3="9.62673"
                           zFract="0.43229767"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99903"
                           xFract="0.12000373"
                           y3="0.65853"
                           yFract="0.1468255"
                           z3="5.36039"
                           zFract="0.24875766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27615"
                           xFract="0.11849526"
                           y3="2.89523"
                           yFract="0.64551896"
                           z3="5.52341"
                           zFract="0.24902331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57945"
                           xFract="0.61809203"
                           y3="0.66557"
                           yFract="0.14839514"
                           z3="5.5241"
                           zFract="0.24901893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87342"
                           xFract="0.62086293"
                           y3="2.89307"
                           yFract="0.64503737"
                           z3="5.66491"
                           zFract="0.24820413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09869"
                           xFract="0.25477089"
                           y3="1.3593"
                           yFract="0.30306881"
                           z3="7.56394"
                           zFract="0.3483107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41504"
                           xFract="0.25983939"
                           y3="3.60507"
                           yFract="0.80378451"
                           z3="7.65757"
                           zFract="0.34517629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6979"
                           xFract="0.75723486"
                           y3="1.35965"
                           yFract="0.30314685"
                           z3="7.70908"
                           zFract="0.34765335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00397"
                           xFract="0.76020931"
                           y3="3.60638"
                           yFract="0.80407659"
                           z3="7.85163"
                           zFract="0.34685356"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.93281"
                           xFract="0.58230928"
                           y3="1.60286"
                           yFract="0.35737282"
                           z3="10.67776"
                           zFract="0.48942689"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.36084"
                           xFract="0.12897007"
                           y3="1.20761"
                           yFract="0.26924809"
                           z3="10.57066"
                           zFract="0.49245873"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13495"
                           xFract="0.7775906"
                           y3="3.67788"
                           yFract="0.82001819"
                           z3="9.74758"
                           zFract="0.43574947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38249"
                           xFract="0.63648962"
                           y3="3.63852"
                           yFract="0.81124251"
                           z3="9.62091"
                           zFract="0.432014"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99872"
                           xFract="0.11998711"
                           y3="0.65814"
                           yFract="0.14673855"
                           z3="5.36093"
                           zFract="0.24878467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27593"
                           xFract="0.11848827"
                           y3="2.89491"
                           yFract="0.64544761"
                           z3="5.52332"
                           zFract="0.24902023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57944"
                           xFract="0.61818784"
                           y3="0.66469"
                           yFract="0.14819893"
                           z3="5.52444"
                           zFract="0.24903646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87401"
                           xFract="0.6209881"
                           y3="2.89297"
                           yFract="0.64501507"
                           z3="5.66561"
                           zFract="0.2482356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09852"
                           xFract="0.25481132"
                           y3="1.35864"
                           yFract="0.30292166"
                           z3="7.56383"
                           zFract="0.3483071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4150"
                           xFract="0.25993827"
                           y3="3.60411"
                           yFract="0.80357047"
                           z3="7.65757"
                           zFract="0.345178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69754"
                           xFract="0.75719747"
                           y3="1.35936"
                           yFract="0.30308219"
                           z3="7.70996"
                           zFract="0.34769637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00419"
                           xFract="0.76033736"
                           y3="3.60561"
                           yFract="0.80390491"
                           z3="7.85188"
                           zFract="0.346866"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.93704"
                           xFract="0.58330365"
                           y3="1.60127"
                           yFract="0.35701832"
                           z3="10.67742"
                           zFract="0.48940131"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.36207"
                           xFract="0.12915677"
                           y3="1.20807"
                           yFract="0.26935065"
                           z3="10.57189"
                           zFract="0.4925124"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13445"
                           xFract="0.77756391"
                           y3="3.67725"
                           yFract="0.81987773"
                           z3="9.74756"
                           zFract="0.43575102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38297"
                           xFract="0.63665905"
                           y3="3.63783"
                           yFract="0.81108867"
                           z3="9.62169"
                           zFract="0.43205054"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.9978"
                           xFract="0.11993697"
                           y3="0.65699"
                           yFract="0.14648215"
                           z3="5.36254"
                           zFract="0.24886515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27525"
                           xFract="0.11846231"
                           y3="2.89396"
                           yFract="0.6452358"
                           z3="5.52308"
                           zFract="0.24901247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57942"
                           xFract="0.61847717"
                           y3="0.66205"
                           yFract="0.14761032"
                           z3="5.52547"
                           zFract="0.24908949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87578"
                           xFract="0.62136473"
                           y3="2.89266"
                           yFract="0.64494595"
                           z3="5.66769"
                           zFract="0.24832908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09801"
                           xFract="0.2549293"
                           y3="1.35669"
                           yFract="0.30248689"
                           z3="7.56348"
                           zFract="0.34829533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41486"
                           xFract="0.26023329"
                           y3="3.60121"
                           yFract="0.80292389"
                           z3="7.65759"
                           zFract="0.34518419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69644"
                           xFract="0.75707921"
                           y3="1.35851"
                           yFract="0.30289268"
                           z3="7.71259"
                           zFract="0.34782496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00482"
                           xFract="0.76071571"
                           y3="3.6033"
                           yFract="0.80338988"
                           z3="7.85262"
                           zFract="0.34690293"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.9497"
                           xFract="0.58627763"
                           y3="1.59653"
                           yFract="0.35596149"
                           z3="10.6764"
                           zFract="0.4893246"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.36574"
                           xFract="0.12970969"
                           y3="1.20948"
                           yFract="0.26966503"
                           z3="10.57555"
                           zFract="0.49267203"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13295"
                           xFract="0.77748493"
                           y3="3.67535"
                           yFract="0.81945411"
                           z3="9.74752"
                           zFract="0.43575663"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38442"
                           xFract="0.63716817"
                           y3="3.63577"
                           yFract="0.81062937"
                           z3="9.62401"
                           zFract="0.43215918"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99595"
                           xFract="0.11983697"
                           y3="0.65467"
                           yFract="0.14596488"
                           z3="5.36576"
                           zFract="0.24902619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2739"
                           xFract="0.11841345"
                           y3="2.89205"
                           yFract="0.64480995"
                           z3="5.52258"
                           zFract="0.24899598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57939"
                           xFract="0.61905778"
                           y3="0.65677"
                           yFract="0.14643309"
                           z3="5.52751"
                           zFract="0.24919458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87932"
                           xFract="0.62211797"
                           y3="2.89204"
                           yFract="0.64480772"
                           z3="5.67184"
                           zFract="0.24851557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09699"
                           xFract="0.25516636"
                           y3="1.35278"
                           yFract="0.30161512"
                           z3="7.56279"
                           zFract="0.34827227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41459"
                           xFract="0.26082414"
                           y3="3.59542"
                           yFract="0.80163296"
                           z3="7.65762"
                           zFract="0.34519606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69425"
                           xFract="0.75684573"
                           y3="1.3568"
                           yFract="0.30251142"
                           z3="7.71786"
                           zFract="0.34808262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0061"
                           xFract="0.76147517"
                           y3="3.59869"
                           yFract="0.80236203"
                           z3="7.85411"
                           zFract="0.34697719"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.97504"
                           xFract="0.59223168"
                           y3="1.58703"
                           yFract="0.35384338"
                           z3="10.67435"
                           zFract="0.48917069"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.3731"
                           xFract="0.13082051"
                           y3="1.21229"
                           yFract="0.27029154"
                           z3="10.58288"
                           zFract="0.4929917"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12996"
                           xFract="0.7773278"
                           y3="3.67156"
                           yFract="0.81860909"
                           z3="9.74744"
                           zFract="0.43576782"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38732"
                           xFract="0.6381864"
                           y3="3.63165"
                           yFract="0.80971078"
                           z3="9.62864"
                           zFract="0.432376"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99669"
                           xFract="0.11987786"
                           y3="0.65559"
                           yFract="0.14617"
                           z3="5.36448"
                           zFract="0.24896217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27443"
                           xFract="0.1184315"
                           y3="2.89281"
                           yFract="0.6449794"
                           z3="5.52278"
                           zFract="0.24900261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5794"
                           xFract="0.6188276"
                           y3="0.65886"
                           yFract="0.14689908"
                           z3="5.5267"
                           zFract="0.24915287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87791"
                           xFract="0.62181872"
                           y3="2.89228"
                           yFract="0.64486123"
                           z3="5.67019"
                           zFract="0.24844144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0974"
                           xFract="0.25507347"
                           y3="1.35433"
                           yFract="0.30196071"
                           z3="7.56306"
                           zFract="0.34828123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4147"
                           xFract="0.26058996"
                           y3="3.59772"
                           yFract="0.80214576"
                           z3="7.65761"
                           zFract="0.34519143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69512"
                           xFract="0.75693841"
                           y3="1.35748"
                           yFract="0.30266303"
                           z3="7.71577"
                           zFract="0.34798043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00559"
                           xFract="0.76117333"
                           y3="3.60052"
                           yFract="0.80277005"
                           z3="7.85352"
                           zFract="0.34694778"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.96499"
                           xFract="0.58987002"
                           y3="1.5908"
                           yFract="0.35468393"
                           z3="10.67516"
                           zFract="0.48923158"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.37018"
                           xFract="0.13038038"
                           y3="1.21117"
                           yFract="0.27004183"
                           z3="10.57998"
                           zFract="0.49286526"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13114"
                           xFract="0.77738823"
                           y3="3.67307"
                           yFract="0.81894576"
                           z3="9.74747"
                           zFract="0.43576331"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38617"
                           xFract="0.63778304"
                           y3="3.63328"
                           yFract="0.8100742"
                           z3="9.6268"
                           zFract="0.43228984"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99638"
                           xFract="0.1198568"
                           y3="0.65524"
                           yFract="0.14609197"
                           z3="5.36516"
                           zFract="0.24899571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2744"
                           xFract="0.11847013"
                           y3="2.89241"
                           yFract="0.64489021"
                           z3="5.52255"
                           zFract="0.24899252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57958"
                           xFract="0.61902121"
                           y3="0.65743"
                           yFract="0.14658025"
                           z3="5.52724"
                           zFract="0.2491802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87886"
                           xFract="0.62201349"
                           y3="2.89218"
                           yFract="0.64483893"
                           z3="5.67137"
                           zFract="0.2484945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09709"
                           xFract="0.25508351"
                           y3="1.3537"
                           yFract="0.30182024"
                           z3="7.56279"
                           zFract="0.34827044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41457"
                           xFract="0.26072476"
                           y3="3.59628"
                           yFract="0.8018247"
                           z3="7.65746"
                           zFract="0.34518714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69454"
                           xFract="0.75685293"
                           y3="1.35724"
                           yFract="0.30260952"
                           z3="7.71699"
                           zFract="0.34804003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00579"
                           xFract="0.7613064"
                           y3="3.59967"
                           yFract="0.80258053"
                           z3="7.85408"
                           zFract="0.34697503"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.97005"
                           xFract="0.59113925"
                           y3="1.58818"
                           yFract="0.35409978"
                           z3="10.67488"
                           zFract="0.48920816"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.37256"
                           xFract="0.13079608"
                           y3="1.21157"
                           yFract="0.27013101"
                           z3="10.58117"
                           zFract="0.49291384"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13304"
                           xFract="0.77783441"
                           y3="3.67236"
                           yFract="0.81878746"
                           z3="9.74752"
                           zFract="0.43576137"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38468"
                           xFract="0.63758494"
                           y3="3.63247"
                           yFract="0.8098936"
                           z3="9.62729"
                           zFract="0.4323186"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99576"
                           xFract="0.11981357"
                           y3="0.65455"
                           yFract="0.14593812"
                           z3="5.36651"
                           zFract="0.2490623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27433"
                           xFract="0.11854545"
                           y3="2.89161"
                           yFract="0.64471185"
                           z3="5.52209"
                           zFract="0.24897237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57992"
                           xFract="0.61940458"
                           y3="0.65457"
                           yFract="0.14594258"
                           z3="5.52832"
                           zFract="0.24923492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88075"
                           xFract="0.62240109"
                           y3="2.89198"
                           yFract="0.64479434"
                           z3="5.67372"
                           zFract="0.24860019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09649"
                           xFract="0.25510967"
                           y3="1.35242"
                           yFract="0.30153485"
                           z3="7.56225"
                           zFract="0.34824885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41431"
                           xFract="0.26099435"
                           y3="3.5934"
                           yFract="0.80118258"
                           z3="7.65716"
                           zFract="0.34517855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69339"
                           xFract="0.7566828"
                           y3="1.35677"
                           yFract="0.30250473"
                           z3="7.71945"
                           zFract="0.34816012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00618"
                           xFract="0.76157282"
                           y3="3.59795"
                           yFract="0.80219704"
                           z3="7.85519"
                           zFract="0.34702911"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.9802"
                           xFract="0.5936835"
                           y3="1.58294"
                           yFract="0.35293147"
                           z3="10.67431"
                           zFract="0.48916075"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.37734"
                           xFract="0.13163134"
                           y3="1.21237"
                           yFract="0.27030938"
                           z3="10.58357"
                           zFract="0.49301187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13685"
                           xFract="0.77872648"
                           y3="3.67096"
                           yFract="0.81847531"
                           z3="9.74763"
                           zFract="0.4357579"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38169"
                           xFract="0.63718792"
                           y3="3.63084"
                           yFract="0.80953018"
                           z3="9.62825"
                           zFract="0.43237521"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99569"
                           xFract="0.11980781"
                           y3="0.65448"
                           yFract="0.14592252"
                           z3="5.36684"
                           zFract="0.24907818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27482"
                           xFract="0.11868238"
                           y3="2.89123"
                           yFract="0.64462712"
                           z3="5.52181"
                           zFract="0.24895839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5803"
                           xFract="0.61959133"
                           y3="0.65355"
                           yFract="0.14571516"
                           z3="5.52877"
                           zFract="0.24925674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88133"
                           xFract="0.62253766"
                           y3="2.89176"
                           yFract="0.64474529"
                           z3="5.67464"
                           zFract="0.24864226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09618"
                           xFract="0.25507973"
                           y3="1.35215"
                           yFract="0.30147465"
                           z3="7.56196"
                           zFract="0.34823652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41412"
                           xFract="0.26107313"
                           y3="3.59236"
                           yFract="0.8009507"
                           z3="7.65693"
                           zFract="0.34516999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69291"
                           xFract="0.75661111"
                           y3="1.35658"
                           yFract="0.30246236"
                           z3="7.72037"
                           zFract="0.3482052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00613"
                           xFract="0.76160203"
                           y3="3.5976"
                           yFract="0.80211901"
                           z3="7.85625"
                           zFract="0.34707982"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.98237"
                           xFract="0.59436069"
                           y3="1.58062"
                           yFract="0.35241421"
                           z3="10.67412"
                           zFract="0.4891494"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.38109"
                           xFract="0.13237743"
                           y3="1.21218"
                           yFract="0.27026702"
                           z3="10.5840"
                           zFract="0.49302164"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13743"
                           xFract="0.77890303"
                           y3="3.67038"
                           yFract="0.818346"
                           z3="9.74698"
                           zFract="0.43572655"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38197"
                           xFract="0.63727093"
                           y3="3.63058"
                           yFract="0.80947221"
                           z3="9.62837"
                           zFract="0.43238049"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99548"
                           xFract="0.11979053"
                           y3="0.65427"
                           yFract="0.1458757"
                           z3="5.36782"
                           zFract="0.24912534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27628"
                           xFract="0.11909014"
                           y3="2.8901"
                           yFract="0.64437518"
                           z3="5.52095"
                           zFract="0.24891551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58146"
                           xFract="0.62015322"
                           y3="0.65051"
                           yFract="0.14503737"
                           z3="5.53012"
                           zFract="0.24932212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88306"
                           xFract="0.6229432"
                           y3="2.89112"
                           yFract="0.6446026"
                           z3="5.6774"
                           zFract="0.24876847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09525"
                           xFract="0.254991"
                           y3="1.35133"
                           yFract="0.30129183"
                           z3="7.5611"
                           zFract="0.34820003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41355"
                           xFract="0.26130833"
                           y3="3.58925"
                           yFract="0.8002573"
                           z3="7.65626"
                           zFract="0.34514524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69148"
                           xFract="0.75639795"
                           y3="1.35601"
                           yFract="0.30233528"
                           z3="7.72313"
                           zFract="0.34834041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00597"
                           xFract="0.7616866"
                           y3="3.59656"
                           yFract="0.80188713"
                           z3="7.85942"
                           zFract="0.34723148"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.98887"
                           xFract="0.59638921"
                           y3="1.57367"
                           yFract="0.35086464"
                           z3="10.67355"
                           zFract="0.48911538"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.39234"
                           xFract="0.13461569"
                           y3="1.21161"
                           yFract="0.27013993"
                           z3="10.58528"
                           zFract="0.49305048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13917"
                           xFract="0.77943044"
                           y3="3.66866"
                           yFract="0.81796251"
                           z3="9.74503"
                           zFract="0.43563246"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38281"
                           xFract="0.63751995"
                           y3="3.6298"
                           yFract="0.8092983"
                           z3="9.6287"
                           zFract="0.43239493"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99507"
                           xFract="0.11975903"
                           y3="0.65384"
                           yFract="0.14577982"
                           z3="5.36978"
                           zFract="0.24921966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27922"
                           xFract="0.11991064"
                           y3="2.88783"
                           yFract="0.64386906"
                           z3="5.51924"
                           zFract="0.24883019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58376"
                           xFract="0.62127314"
                           y3="0.64443"
                           yFract="0.14368177"
                           z3="5.53282"
                           zFract="0.24945295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88654"
                           xFract="0.62375925"
                           y3="2.88983"
                           yFract="0.64431498"
                           z3="5.68293"
                           zFract="0.24902132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09339"
                           xFract="0.25481355"
                           y3="1.34969"
                           yFract="0.30092617"
                           z3="7.55937"
                           zFract="0.34812657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41242"
                           xFract="0.26177957"
                           y3="3.58304"
                           yFract="0.79887272"
                           z3="7.65491"
                           zFract="0.34509522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68861"
                           xFract="0.75597082"
                           y3="1.35486"
                           yFract="0.30207887"
                           z3="7.72866"
                           zFract="0.34861135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00566"
                           xFract="0.76185879"
                           y3="3.59447"
                           yFract="0.80142114"
                           z3="7.86576"
                           zFract="0.3475348"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.00186"
                           xFract="0.60044543"
                           y3="1.55976"
                           yFract="0.34776327"
                           z3="10.6724"
                           zFract="0.4890469"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.41483"
                           xFract="0.13909027"
                           y3="1.21047"
                           yFract="0.26988576"
                           z3="10.58785"
                           zFract="0.49310866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14266"
                           xFract="0.78048722"
                           y3="3.66522"
                           yFract="0.81719553"
                           z3="9.74113"
                           zFract="0.43544425"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38449"
                           xFract="0.638018"
                           y3="3.62824"
                           yFract="0.80895049"
                           z3="9.62938"
                           zFract="0.43242475"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99424"
                           xFract="0.11969186"
                           y3="0.6530"
                           yFract="0.14559254"
                           z3="5.3737"
                           zFract="0.24940828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28508"
                           xFract="0.12154666"
                           y3="2.8833"
                           yFract="0.64285905"
                           z3="5.51581"
                           zFract="0.24865913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58837"
                           xFract="0.62351379"
                           y3="0.63228"
                           yFract="0.14097282"
                           z3="5.53823"
                           zFract="0.24971501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8935"
                           xFract="0.62539136"
                           y3="2.88725"
                           yFract="0.64373974"
                           z3="5.69398"
                           zFract="0.24952655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08967"
                           xFract="0.25445865"
                           y3="1.34641"
                           yFract="0.30019487"
                           z3="7.55591"
                           zFract="0.34797964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41016"
                           xFract="0.26272315"
                           y3="3.57061"
                           yFract="0.79610133"
                           z3="7.65222"
                           zFract="0.34499567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68287"
                           xFract="0.75511433"
                           y3="1.35258"
                           yFract="0.30157053"
                           z3="7.73972"
                           zFract="0.34915319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00503"
                           xFract="0.76220012"
                           y3="3.5903"
                           yFract="0.8004914"
                           z3="7.87843"
                           zFract="0.34814096"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.02785"
                           xFract="0.60856092"
                           y3="1.53193"
                           yFract="0.34155831"
                           z3="10.67011"
                           zFract="0.48891041"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.45983"
                           xFract="0.14804441"
                           y3="1.20818"
                           yFract="0.26937518"
                           z3="10.59298"
                           zFract="0.49322452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14963"
                           xFract="0.78259883"
                           y3="3.65834"
                           yFract="0.81566157"
                           z3="9.73332"
                           zFract="0.43506739"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38786"
                           xFract="0.63901603"
                           y3="3.62512"
                           yFract="0.80825485"
                           z3="9.63072"
                           zFract="0.43248342"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99457"
                           xFract="0.119719"
                           y3="0.65333"
                           yFract="0.14566611"
                           z3="5.37215"
                           zFract="0.2493337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28275"
                           xFract="0.12089629"
                           y3="2.8851"
                           yFract="0.64326038"
                           z3="5.51717"
                           zFract="0.24872697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58654"
                           xFract="0.62262468"
                           y3="0.6371"
                           yFract="0.14204748"
                           z3="5.53608"
                           zFract="0.24961087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89074"
                           xFract="0.62474449"
                           y3="2.88827"
                           yFract="0.64396716"
                           z3="5.68959"
                           zFract="0.24932582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09115"
                           xFract="0.2546004"
                           y3="1.34771"
                           yFract="0.30048471"
                           z3="7.55728"
                           zFract="0.34803779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41106"
                           xFract="0.2623496"
                           y3="3.57554"
                           yFract="0.79720052"
                           z3="7.65329"
                           zFract="0.34503529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68515"
                           xFract="0.75545405"
                           y3="1.35349"
                           yFract="0.30177342"
                           z3="7.73533"
                           zFract="0.34893811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00528"
                           xFract="0.7620652"
                           y3="3.59195"
                           yFract="0.80085929"
                           z3="7.8734"
                           zFract="0.34790033"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.01754"
                           xFract="0.60534046"
                           y3="1.54298"
                           yFract="0.34402201"
                           z3="10.67102"
                           zFract="0.48896462"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.44197"
                           xFract="0.14449048"
                           y3="1.20909"
                           yFract="0.26957807"
                           z3="10.59095"
                           zFract="0.49317882"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14686"
                           xFract="0.781759"
                           y3="3.66108"
                           yFract="0.81627247"
                           z3="9.73642"
                           zFract="0.43521697"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38652"
                           xFract="0.63861926"
                           y3="3.62636"
                           yFract="0.80853132"
                           z3="9.63019"
                           zFract="0.43246022"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99494"
                           xFract="0.11983496"
                           y3="0.65293"
                           yFract="0.14557693"
                           z3="5.3724"
                           zFract="0.24934508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28443"
                           xFract="0.12136324"
                           y3="2.88382"
                           yFract="0.64297499"
                           z3="5.51677"
                           zFract="0.2487054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58759"
                           xFract="0.62294762"
                           y3="0.63602"
                           yFract="0.14180669"
                           z3="5.5370"
                           zFract="0.24965302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89134"
                           xFract="0.62498155"
                           y3="2.88718"
                           yFract="0.64372414"
                           z3="5.69059"
                           zFract="0.24937306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09023"
                           xFract="0.25453915"
                           y3="1.34666"
                           yFract="0.30025061"
                           z3="7.5566"
                           zFract="0.34801014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41045"
                           xFract="0.26235162"
                           y3="3.57446"
                           yFract="0.79695972"
                           z3="7.65302"
                           zFract="0.34502612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68456"
                           xFract="0.75547215"
                           y3="1.3523"
                           yFract="0.3015081"
                           z3="7.73741"
                           zFract="0.34903987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00488"
                           xFract="0.76206117"
                           y3="3.59129"
                           yFract="0.80071213"
                           z3="7.87547"
                           zFract="0.34800018"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.02572"
                           xFract="0.60753606"
                           y3="1.53745"
                           yFract="0.34278904"
                           z3="10.67065"
                           zFract="0.4889328"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.44882"
                           xFract="0.14594362"
                           y3="1.20793"
                           yFract="0.26931944"
                           z3="10.59148"
                           zFract="0.49318598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14684"
                           xFract="0.78194949"
                           y3="3.65933"
                           yFract="0.8158823"
                           z3="9.73452"
                           zFract="0.43513037"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38921"
                           xFract="0.6392004"
                           y3="3.62581"
                           yFract="0.80840869"
                           z3="9.63032"
                           zFract="0.43245951"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99538"
                           xFract="0.11997333"
                           y3="0.65245"
                           yFract="0.14546991"
                           z3="5.37271"
                           zFract="0.24935923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28643"
                           xFract="0.12191983"
                           y3="2.88229"
                           yFract="0.64263386"
                           z3="5.5163"
                           zFract="0.24868002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58884"
                           xFract="0.62333255"
                           y3="0.63473"
                           yFract="0.14151907"
                           z3="5.5381"
                           zFract="0.24970344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89205"
                           xFract="0.6252643"
                           y3="2.88587"
                           yFract="0.64343206"
                           z3="5.69177"
                           zFract="0.24942883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08912"
                           xFract="0.25446338"
                           y3="1.34541"
                           yFract="0.29997191"
                           z3="7.55577"
                           zFract="0.3479763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40971"
                           xFract="0.26235183"
                           y3="3.57317"
                           yFract="0.79667211"
                           z3="7.65269"
                           zFract="0.34501485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68385"
                           xFract="0.75549149"
                           y3="1.35089"
                           yFract="0.30119373"
                           z3="7.73989"
                           zFract="0.3491612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00439"
                           xFract="0.76205307"
                           y3="3.59051"
                           yFract="0.80053822"
                           z3="7.87795"
                           zFract="0.34811983"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.03551"
                           xFract="0.61016287"
                           y3="1.53084"
                           yFract="0.34131528"
                           z3="10.67021"
                           zFract="0.48889485"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.45701"
                           xFract="0.14768025"
                           y3="1.20655"
                           yFract="0.26901175"
                           z3="10.59212"
                           zFract="0.49319483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14682"
                           xFract="0.78217774"
                           y3="3.65724"
                           yFract="0.81541631"
                           z3="9.73225"
                           zFract="0.43502688"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39243"
                           xFract="0.63989622"
                           y3="3.62515"
                           yFract="0.80826154"
                           z3="9.63048"
                           zFract="0.43245887"/>
                  </atomArray>
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                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.99627"
                           xFract="0.12025313"
                           y3="0.65148"
                           yFract="0.14525364"
                           z3="5.37332"
                           zFract="0.24938704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29043"
                           xFract="0.12303299"
                           y3="2.87923"
                           yFract="0.64195161"
                           z3="5.51534"
                           zFract="0.24862833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59135"
                           xFract="0.62410546"
                           y3="0.63214"
                           yFract="0.1409416"
                           z3="5.54029"
                           zFract="0.24980378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89348"
                           xFract="0.62583064"
                           y3="2.88326"
                           yFract="0.64285014"
                           z3="5.69415"
                           zFract="0.24954128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08692"
                           xFract="0.25431683"
                           y3="1.3429"
                           yFract="0.29941228"
                           z3="7.55413"
                           zFract="0.34790951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40824"
                           xFract="0.26235417"
                           y3="3.57059"
                           yFract="0.79609687"
                           z3="7.65204"
                           zFract="0.34499276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68244"
                           xFract="0.7555332"
                           y3="1.34806"
                           yFract="0.30056275"
                           z3="7.74485"
                           zFract="0.34940386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00343"
                           xFract="0.76204295"
                           y3="3.58893"
                           yFract="0.80018595"
                           z3="7.88291"
                           zFract="0.3483591"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.05508"
                           xFract="0.61541457"
                           y3="1.51762"
                           yFract="0.33836776"
                           z3="10.66932"
                           zFract="0.48881849"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.4734"
                           xFract="0.15115656"
                           y3="1.20378"
                           yFract="0.26839416"
                           z3="10.5934"
                           zFract="0.49321251"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14678"
                           xFract="0.78263314"
                           y3="3.65307"
                           yFract="0.81448657"
                           z3="9.7277"
                           zFract="0.43481943"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39887"
                           xFract="0.64128786"
                           y3="3.62383"
                           yFract="0.80796723"
                           z3="9.6308"
                           zFract="0.43245758"/>
                  </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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="0.9959"
                           xFract="0.12013717"
                           y3="0.65188"
                           yFract="0.14534282"
                           z3="5.37307"
                           zFract="0.24937566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28876"
                           xFract="0.12256798"
                           y3="2.88051"
                           yFract="0.642237"
                           z3="5.51574"
                           zFract="0.24864987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5903"
                           xFract="0.62378252"
                           y3="0.63322"
                           yFract="0.1411824"
                           z3="5.53937"
                           zFract="0.24976163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89289"
                           xFract="0.62559551"
                           y3="2.88435"
                           yFract="0.64309316"
                           z3="5.69316"
                           zFract="0.24949449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08784"
                           xFract="0.25437807"
                           y3="1.34395"
                           yFract="0.29964639"
                           z3="7.55482"
                           zFract="0.34793764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40885"
                           xFract="0.26235216"
                           y3="3.57167"
                           yFract="0.79633767"
                           z3="7.65231"
                           zFract="0.34500192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68303"
                           xFract="0.75551621"
                           y3="1.34924"
                           yFract="0.30082584"
                           z3="7.74277"
                           zFract="0.34930212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00383"
                           xFract="0.76204698"
                           y3="3.58959"
                           yFract="0.8003331"
                           z3="7.88084"
                           zFract="0.34825924"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.0469"
                           xFract="0.61322007"
                           y3="1.52314"
                           yFract="0.33959849"
                           z3="10.66969"
                           zFract="0.48885032"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.46655"
                           xFract="0.14970342"
                           y3="1.20494"
                           yFract="0.26865279"
                           z3="10.59286"
                           zFract="0.49320488"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1468"
                           xFract="0.78244376"
                           y3="3.65481"
                           yFract="0.81487452"
                           z3="9.7296"
                           zFract="0.43490605"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39618"
                           xFract="0.64070672"
                           y3="3.62438"
                           yFract="0.80808986"
                           z3="9.63066"
                           zFract="0.43245782"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.99629"
                           xFract="0.12025477"
                           y3="0.6515"
                           yFract="0.1452581"
                           z3="5.37306"
                           zFract="0.24937469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28985"
                           xFract="0.12287755"
                           y3="2.87962"
                           yFract="0.64203856"
                           z3="5.51561"
                           zFract="0.24864208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59098"
                           xFract="0.6239573"
                           y3="0.63283"
                           yFract="0.14109544"
                           z3="5.53991"
                           zFract="0.24978578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89313"
                           xFract="0.62573298"
                           y3="2.88353"
                           yFract="0.64291033"
                           z3="5.69349"
                           zFract="0.24951072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08724"
                           xFract="0.25435093"
                           y3="1.34315"
                           yFract="0.29946802"
                           z3="7.55442"
                           zFract="0.34792184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40844"
                           xFract="0.26230954"
                           y3="3.57134"
                           yFract="0.79626409"
                           z3="7.65222"
                           zFract="0.34499941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6828"
                           xFract="0.75557392"
                           y3="1.34832"
                           yFract="0.30062072"
                           z3="7.74406"
                           zFract="0.34936514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0035"
                           xFract="0.76203427"
                           y3="3.58913"
                           yFract="0.80023054"
                           z3="7.88169"
                           zFract="0.34830104"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.05294"
                           xFract="0.61478982"
                           y3="1.51952"
                           yFract="0.33879138"
                           z3="10.66947"
                           zFract="0.48882857"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.47082"
                           xFract="0.15063444"
                           y3="1.20399"
                           yFract="0.26844098"
                           z3="10.59305"
                           zFract="0.4932031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14828"
                           xFract="0.78286538"
                           y3="3.65359"
                           yFract="0.81460251"
                           z3="9.72866"
                           zFract="0.4348595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39663"
                           xFract="0.64084592"
                           y3="3.62391"
                           yFract="0.80798507"
                           z3="9.63059"
                           zFract="0.432454"/>
                  </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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.99748"
                           xFract="0.12061256"
                           y3="0.65035"
                           yFract="0.14500169"
                           z3="5.37302"
                           zFract="0.2493713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29312"
                           xFract="0.12380405"
                           y3="2.87697"
                           yFract="0.64144772"
                           z3="5.51522"
                           zFract="0.24861868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59302"
                           xFract="0.62448274"
                           y3="0.63165"
                           yFract="0.14083235"
                           z3="5.54153"
                           zFract="0.24985824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89387"
                           xFract="0.62615148"
                           y3="2.88105"
                           yFract="0.6423574"
                           z3="5.69449"
                           zFract="0.24955988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08544"
                           xFract="0.25426948"
                           y3="1.34075"
                           yFract="0.29893292"
                           z3="7.55322"
                           zFract="0.34787447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40719"
                           xFract="0.26217672"
                           y3="3.57036"
                           yFract="0.79604559"
                           z3="7.65196"
                           zFract="0.3449924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6821"
                           xFract="0.75574734"
                           y3="1.34554"
                           yFract="0.30000089"
                           z3="7.74791"
                           zFract="0.34955333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00249"
                           xFract="0.76199005"
                           y3="3.58777"
                           yFract="0.79992732"
                           z3="7.88424"
                           zFract="0.34842646"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.07105"
                           xFract="0.61949937"
                           y3="1.50864"
                           yFract="0.33636558"
                           z3="10.66879"
                           zFract="0.48876242"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.48361"
                           xFract="0.15342365"
                           y3="1.20114"
                           yFract="0.26780554"
                           z3="10.59359"
                           zFract="0.49319642"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15271"
                           xFract="0.78413054"
                           y3="3.64991"
                           yFract="0.81378202"
                           z3="9.72583"
                           zFract="0.43471943"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39799"
                           xFract="0.64126433"
                           y3="3.62251"
                           yFract="0.80767293"
                           z3="9.63035"
                           zFract="0.4324411"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.99985"
                           xFract="0.1213273"
                           y3="0.64804"
                           yFract="0.14448666"
                           z3="5.37296"
                           zFract="0.24936549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29967"
                           xFract="0.12565899"
                           y3="2.87167"
                           yFract="0.64026604"
                           z3="5.51443"
                           zFract="0.24857138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59709"
                           xFract="0.62553059"
                           y3="0.6293"
                           yFract="0.1403084"
                           z3="5.54477"
                           zFract="0.25000319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89534"
                           xFract="0.62698654"
                           y3="2.87609"
                           yFract="0.64125152"
                           z3="5.6965"
                           zFract="0.24965869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08183"
                           xFract="0.25410578"
                           y3="1.33594"
                           yFract="0.29786048"
                           z3="7.55082"
                           zFract="0.34777976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4047"
                           xFract="0.26191302"
                           y3="3.5684"
                           yFract="0.79560859"
                           z3="7.65143"
                           zFract="0.34497787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6807"
                           xFract="0.75609197"
                           y3="1.3400"
                           yFract="0.2987657"
                           z3="7.75561"
                           zFract="0.34992967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00047"
                           xFract="0.76190273"
                           y3="3.58504"
                           yFract="0.79931864"
                           z3="7.88934"
                           zFract="0.34867731"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.10728"
                           xFract="0.6289204"
                           y3="1.48688"
                           yFract="0.33151398"
                           z3="10.66744"
                           zFract="0.48863057"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.50918"
                           xFract="0.15900013"
                           y3="1.19544"
                           yFract="0.26653467"
                           z3="10.59468"
                           zFract="0.49318355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16158"
                           xFract="0.78666056"
                           y3="3.64257"
                           yFract="0.81214549"
                           z3="9.72017"
                           zFract="0.43443923"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40071"
                           xFract="0.64210227"
                           y3="3.6197"
                           yFract="0.80704641"
                           z3="9.62988"
                           zFract="0.43241579"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00061"
                           xFract="0.12155531"
                           y3="0.64731"
                           yFract="0.1443239"
                           z3="5.37294"
                           zFract="0.24936357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30175"
                           xFract="0.1262488"
                           y3="2.86998"
                           yFract="0.63988923"
                           z3="5.51418"
                           zFract="0.24855642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59838"
                           xFract="0.62586328"
                           y3="0.62855"
                           yFract="0.14014118"
                           z3="5.5458"
                           zFract="0.25004928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89581"
                           xFract="0.62725178"
                           y3="2.87452"
                           yFract="0.64090147"
                           z3="5.69714"
                           zFract="0.24969013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08069"
                           xFract="0.25405531"
                           y3="1.33441"
                           yFract="0.29751935"
                           z3="7.55005"
                           zFract="0.3477493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40391"
                           xFract="0.26183026"
                           y3="3.56777"
                           yFract="0.79546813"
                           z3="7.65126"
                           zFract="0.34497318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68025"
                           xFract="0.75620044"
                           y3="1.33824"
                           yFract="0.29837329"
                           z3="7.75805"
                           zFract="0.35004895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99983"
                           xFract="0.76187562"
                           y3="3.58417"
                           yFract="0.79912466"
                           z3="7.89096"
                           zFract="0.34875699"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.1188"
                           xFract="0.6319161"
                           y3="1.47996"
                           yFract="0.3299711"
                           z3="10.66701"
                           zFract="0.48858861"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.51732"
                           xFract="0.16077596"
                           y3="1.19362"
                           yFract="0.26612889"
                           z3="10.59502"
                           zFract="0.49317913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1644"
                           xFract="0.78746564"
                           y3="3.64023"
                           yFract="0.81162377"
                           z3="9.71837"
                           zFract="0.43435013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40157"
                           xFract="0.64236738"
                           y3="3.61881"
                           yFract="0.80684798"
                           z3="9.62973"
                           zFract="0.43240772"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00143"
                           xFract="0.12181379"
                           y3="0.64641"
                           yFract="0.14412323"
                           z3="5.3723"
                           zFract="0.24933253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30149"
                           xFract="0.12623519"
                           y3="2.86965"
                           yFract="0.63981566"
                           z3="5.5146"
                           zFract="0.24857752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59874"
                           xFract="0.62594731"
                           y3="0.62842"
                           yFract="0.14011219"
                           z3="5.54596"
                           zFract="0.250056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89621"
                           xFract="0.62739686"
                           y3="2.87391"
                           yFract="0.64076546"
                           z3="5.69675"
                           zFract="0.24967161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08085"
                           xFract="0.25416398"
                           y3="1.33371"
                           yFract="0.29736328"
                           z3="7.55019"
                           zFract="0.34775661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40374"
                           xFract="0.26176185"
                           y3="3.56809"
                           yFract="0.79553947"
                           z3="7.65146"
                           zFract="0.34498257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68037"
                           xFract="0.7563036"
                           y3="1.33752"
                           yFract="0.29821276"
                           z3="7.75856"
                           zFract="0.35007386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99921"
                           xFract="0.7618546"
                           y3="3.58328"
                           yFract="0.79892623"
                           z3="7.88918"
                           zFract="0.34867634"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.12381"
                           xFract="0.63322231"
                           y3="1.47692"
                           yFract="0.32929331"
                           z3="10.66645"
                           zFract="0.48855283"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.52354"
                           xFract="0.16214395"
                           y3="1.19213"
                           yFract="0.26579668"
                           z3="10.59498"
                           zFract="0.49316179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1659"
                           xFract="0.78795998"
                           y3="3.63839"
                           yFract="0.81121352"
                           z3="9.71808"
                           zFract="0.4343352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40251"
                           xFract="0.64264129"
                           y3="3.61798"
                           yFract="0.80666292"
                           z3="9.62977"
                           zFract="0.43240828"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00389"
                           xFract="0.12259036"
                           y3="0.6437"
                           yFract="0.14351901"
                           z3="5.37039"
                           zFract="0.2492399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30069"
                           xFract="0.12619048"
                           y3="2.86866"
                           yFract="0.63959493"
                           z3="5.51587"
                           zFract="0.24864136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59984"
                           xFract="0.62620218"
                           y3="0.62804"
                           yFract="0.14002747"
                           z3="5.54643"
                           zFract="0.25007563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8974"
                           xFract="0.62782794"
                           y3="2.8721"
                           yFract="0.64036191"
                           z3="5.69561"
                           zFract="0.24961745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08134"
                           xFract="0.25449083"
                           y3="1.33162"
                           yFract="0.2968973"
                           z3="7.55059"
                           zFract="0.34777754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40322"
                           xFract="0.2615547"
                           y3="3.56905"
                           yFract="0.79575351"
                           z3="7.65208"
                           zFract="0.3450117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68072"
                           xFract="0.75661227"
                           y3="1.33535"
                           yFract="0.29772893"
                           z3="7.76008"
                           zFract="0.35014814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99737"
                           xFract="0.76179652"
                           y3="3.5806"
                           yFract="0.7983287"
                           z3="7.88384"
                           zFract="0.34843435"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.13882"
                           xFract="0.63713706"
                           y3="1.4678"
                           yFract="0.32725992"
                           z3="10.66475"
                           zFract="0.48844459"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.54222"
                           xFract="0.16625401"
                           y3="1.18764"
                           yFract="0.26479559"
                           z3="10.59487"
                           zFract="0.4931102"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1704"
                           xFract="0.78944414"
                           y3="3.63286"
                           yFract="0.80998056"
                           z3="9.71718"
                           zFract="0.43428902"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40533"
                           xFract="0.6434608"
                           y3="3.61551"
                           yFract="0.80611221"
                           z3="9.6299"
                           zFract="0.4324104"/>
                  </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"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00881"
                           xFract="0.12414238"
                           y3="0.63829"
                           yFract="0.1423128"
                           z3="5.36657"
                           zFract="0.24905463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29909"
                           xFract="0.12609994"
                           y3="2.86669"
                           yFract="0.6391557"
                           z3="5.51841"
                           zFract="0.24876903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60202"
                           xFract="0.62670915"
                           y3="0.62727"
                           yFract="0.13985579"
                           z3="5.54737"
                           zFract="0.25011494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89978"
                           xFract="0.62869233"
                           y3="2.86846"
                           yFract="0.63955034"
                           z3="5.69332"
                           zFract="0.24950869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08232"
                           xFract="0.25514676"
                           y3="1.32742"
                           yFract="0.29596087"
                           z3="7.5514"
                           zFract="0.34781992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40218"
                           xFract="0.26114151"
                           y3="3.57096"
                           yFract="0.79617937"
                           z3="7.65331"
                           zFract="0.3450695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68142"
                           xFract="0.75722739"
                           y3="1.33103"
                           yFract="0.29676575"
                           z3="7.76311"
                           zFract="0.3502962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99369"
                           xFract="0.76168037"
                           y3="3.57524"
                           yFract="0.79713363"
                           z3="7.87316"
                           zFract="0.34795036"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.16886"
                           xFract="0.64497155"
                           y3="1.44955"
                           yFract="0.32319091"
                           z3="10.66137"
                           zFract="0.48822902"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.57956"
                           xFract="0.17447025"
                           y3="1.17866"
                           yFract="0.26279341"
                           z3="10.59464"
                           zFract="0.4930066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1794"
                           xFract="0.79241134"
                           y3="3.62181"
                           yFract="0.80751686"
                           z3="9.7154"
                           zFract="0.43419758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41096"
                           xFract="0.645099"
                           y3="3.61056"
                           yFract="0.80500856"
                           z3="9.63015"
                           zFract="0.4324142"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01866"
                           xFract="0.12724726"
                           y3="0.62748"
                           yFract="0.13990261"
                           z3="5.35891"
                           zFract="0.24868309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29589"
                           xFract="0.12591999"
                           y3="2.86274"
                           yFract="0.63827501"
                           z3="5.52348"
                           zFract="0.24902391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6064"
                           xFract="0.62772697"
                           y3="0.62573"
                           yFract="0.13951243"
                           z3="5.54925"
                           zFract="0.25019352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90454"
                           xFract="0.63042"
                           y3="2.86119"
                           yFract="0.63792942"
                           z3="5.68874"
                           zFract="0.24929115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08427"
                           xFract="0.25645445"
                           y3="1.31904"
                           yFract="0.29409247"
                           z3="7.55302"
                           zFract="0.34790467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40009"
                           xFract="0.26031319"
                           y3="3.57478"
                           yFract="0.79703107"
                           z3="7.65577"
                           zFract="0.34518514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68281"
                           xFract="0.75845792"
                           y3="1.32237"
                           yFract="0.29483492"
                           z3="7.76917"
                           zFract="0.35059238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98632"
                           xFract="0.76144501"
                           y3="3.56453"
                           yFract="0.79474574"
                           z3="7.85181"
                           zFract="0.34698287"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.22893"
                           xFract="0.66063749"
                           y3="1.41306"
                           yFract="0.31505512"
                           z3="10.6546"
                           zFract="0.48779743"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.65426"
                           xFract="0.19090661"
                           y3="1.1607"
                           yFract="0.25878906"
                           z3="10.59417"
                           zFract="0.49279889"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19738"
                           xFract="0.79834076"
                           y3="3.59972"
                           yFract="0.80259168"
                           z3="9.71183"
                           zFract="0.43401426"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42223"
                           xFract="0.64837623"
                           y3="3.60067"
                           yFract="0.80280349"
                           z3="9.63066"
                           zFract="0.43242225"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0127"
                           xFract="0.12536867"
                           y3="0.63402"
                           yFract="0.14136077"
                           z3="5.36354"
                           zFract="0.24890767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29783"
                           xFract="0.12602961"
                           y3="2.86513"
                           yFract="0.63880788"
                           z3="5.52041"
                           zFract="0.24886957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60375"
                           xFract="0.62711136"
                           y3="0.62666"
                           yFract="0.13971978"
                           z3="5.54811"
                           zFract="0.25014586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90166"
                           xFract="0.62937454"
                           y3="2.86559"
                           yFract="0.63891044"
                           z3="5.69151"
                           zFract="0.24942272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08309"
                           xFract="0.25566324"
                           y3="1.32411"
                           yFract="0.29522287"
                           z3="7.55204"
                           zFract="0.3478534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40135"
                           xFract="0.26081334"
                           y3="3.57247"
                           yFract="0.79651604"
                           z3="7.65428"
                           zFract="0.34511511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68197"
                           xFract="0.75771467"
                           y3="1.3276"
                           yFract="0.296001"
                           z3="7.76551"
                           zFract="0.3504135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99077"
                           xFract="0.76158564"
                           y3="3.57101"
                           yFract="0.79619051"
                           z3="7.86472"
                           zFract="0.34756791"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.19262"
                           xFract="0.65116768"
                           y3="1.43512"
                           yFract="0.3199736"
                           z3="10.65869"
                           zFract="0.4880582"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.60911"
                           xFract="0.18097167"
                           y3="1.17156"
                           yFract="0.2612104"
                           z3="10.59445"
                           zFract="0.49292424"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18651"
                           xFract="0.79475659"
                           y3="3.61307"
                           yFract="0.80556819"
                           z3="9.71399"
                           zFract="0.43412518"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41542"
                           xFract="0.6463955"
                           y3="3.60665"
                           yFract="0.80413679"
                           z3="9.63035"
                           zFract="0.4324173"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01353"
                           xFract="0.12564686"
                           y3="0.63296"
                           yFract="0.14112443"
                           z3="5.36291"
                           zFract="0.24887734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29737"
                           xFract="0.12597399"
                           y3="2.86483"
                           yFract="0.63874099"
                           z3="5.52082"
                           zFract="0.24889073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60413"
                           xFract="0.62717594"
                           y3="0.62674"
                           yFract="0.13973762"
                           z3="5.54793"
                           zFract="0.25013614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9018"
                           xFract="0.62949045"
                           y3="2.86479"
                           yFract="0.63873207"
                           z3="5.69082"
                           zFract="0.24939111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08369"
                           xFract="0.2558492"
                           y3="1.32348"
                           yFract="0.29508241"
                           z3="7.55238"
                           zFract="0.34786875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40125"
                           xFract="0.26078179"
                           y3="3.57258"
                           yFract="0.79654056"
                           z3="7.65433"
                           zFract="0.34511757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68212"
                           xFract="0.75781919"
                           y3="1.32692"
                           yFract="0.29584939"
                           z3="7.76562"
                           zFract="0.35041939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99017"
                           xFract="0.76160625"
                           y3="3.56978"
                           yFract="0.79591627"
                           z3="7.86268"
                           zFract="0.34747551"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.19971"
                           xFract="0.65294265"
                           y3="1.43148"
                           yFract="0.31916203"
                           z3="10.65791"
                           zFract="0.48800705"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.61646"
                           xFract="0.18258811"
                           y3="1.1698"
                           yFract="0.26081799"
                           z3="10.59423"
                           zFract="0.4928956"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18651"
                           xFract="0.79505646"
                           y3="3.61037"
                           yFract="0.8049662"
                           z3="9.71326"
                           zFract="0.43409527"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41886"
                           xFract="0.64720494"
                           y3="3.60535"
                           yFract="0.80384694"
                           z3="9.6305"
                           zFract="0.43241661"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0160"
                           xFract="0.12647423"
                           y3="0.62981"
                           yFract="0.14042211"
                           z3="5.36102"
                           zFract="0.24878636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2960"
                           xFract="0.12580687"
                           y3="2.86395"
                           yFract="0.63854479"
                           z3="5.52205"
                           zFract="0.24895415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60527"
                           xFract="0.62736857"
                           y3="0.62699"
                           yFract="0.13979336"
                           z3="5.54739"
                           zFract="0.25010697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90222"
                           xFract="0.62983598"
                           y3="2.86241"
                           yFract="0.63820143"
                           z3="5.68876"
                           zFract="0.24929675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08551"
                           xFract="0.25641208"
                           y3="1.32158"
                           yFract="0.29465878"
                           z3="7.5534"
                           zFract="0.34791477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40093"
                           xFract="0.26068327"
                           y3="3.57291"
                           yFract="0.79661414"
                           z3="7.65447"
                           zFract="0.34512455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68258"
                           xFract="0.75813691"
                           y3="1.32486"
                           yFract="0.29539009"
                           z3="7.76597"
                           zFract="0.350438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98838"
                           xFract="0.76167001"
                           y3="3.56609"
                           yFract="0.79509355"
                           z3="7.85655"
                           zFract="0.34719781"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.2210"
                           xFract="0.65827365"
                           y3="1.42054"
                           yFract="0.31672285"
                           z3="10.65559"
                           zFract="0.4878545"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.63852"
                           xFract="0.18743713"
                           y3="1.16454"
                           yFract="0.25964523"
                           z3="10.59355"
                           zFract="0.49280866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18652"
                           xFract="0.79596022"
                           y3="3.60225"
                           yFract="0.80315577"
                           z3="9.71107"
                           zFract="0.43400554"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42918"
                           xFract="0.6496299"
                           y3="3.60148"
                           yFract="0.80298409"
                           z3="9.63094"
                           zFract="0.43241404"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01628"
                           xFract="0.12659611"
                           y3="0.6292"
                           yFract="0.1402861"
                           z3="5.36095"
                           zFract="0.24878328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29562"
                           xFract="0.12574673"
                           y3="2.86383"
                           yFract="0.63851803"
                           z3="5.52201"
                           zFract="0.24895356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60547"
                           xFract="0.62735948"
                           y3="0.62742"
                           yFract="0.13988923"
                           z3="5.54663"
                           zFract="0.25006985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90167"
                           xFract="0.62981739"
                           y3="2.86162"
                           yFract="0.63802529"
                           z3="5.68788"
                           zFract="0.24925816"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08666"
                           xFract="0.2566544"
                           y3="1.3214"
                           yFract="0.29461865"
                           z3="7.55392"
                           zFract="0.34793627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40104"
                           xFract="0.26076229"
                           y3="3.57239"
                           yFract="0.7964982"
                           z3="7.65406"
                           zFract="0.34510577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68273"
                           xFract="0.75819923"
                           y3="1.32456"
                           yFract="0.2953232"
                           z3="7.76525"
                           zFract="0.35040412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9883"
                           xFract="0.76178226"
                           y3="3.56494"
                           yFract="0.79483715"
                           z3="7.85517"
                           zFract="0.34713489"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.22874"
                           xFract="0.6601243"
                           y3="1.41735"
                           yFract="0.31601161"
                           z3="10.65486"
                           zFract="0.48780307"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.64412"
                           xFract="0.18865527"
                           y3="1.16332"
                           yFract="0.25937322"
                           z3="10.59277"
                           zFract="0.49275777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1884"
                           xFract="0.79666131"
                           y3="3.59921"
                           yFract="0.80247797"
                           z3="9.71045"
                           zFract="0.43397596"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43106"
                           xFract="0.65017328"
                           y3="3.59986"
                           yFract="0.8026229"
                           z3="9.63091"
                           zFract="0.43240991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01713"
                           xFract="0.12696368"
                           y3="0.62737"
                           yFract="0.13987809"
                           z3="5.36073"
                           zFract="0.24877351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29448"
                           xFract="0.12556521"
                           y3="2.86348"
                           yFract="0.63844"
                           z3="5.52192"
                           zFract="0.24895319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60608"
                           xFract="0.62733636"
                           y3="0.62869"
                           yFract="0.14017239"
                           z3="5.54435"
                           zFract="0.24995846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90002"
                           xFract="0.62976161"
                           y3="2.85925"
                           yFract="0.63749688"
                           z3="5.68524"
                           zFract="0.24914241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0901"
                           xFract="0.25738054"
                           y3="1.32085"
                           yFract="0.29449602"
                           z3="7.55549"
                           zFract="0.34800128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40136"
                           xFract="0.26099631"
                           y3="3.57084"
                           yFract="0.79615261"
                           z3="7.65283"
                           zFract="0.34504944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68316"
                           xFract="0.75838232"
                           y3="1.32366"
                           yFract="0.29512254"
                           z3="7.76308"
                           zFract="0.35030207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98806"
                           xFract="0.76211792"
                           y3="3.5615"
                           yFract="0.79407017"
                           z3="7.85104"
                           zFract="0.3469466"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.25197"
                           xFract="0.66567709"
                           y3="1.40779"
                           yFract="0.31388012"
                           z3="10.65267"
                           zFract="0.48764875"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.66093"
                           xFract="0.19231384"
                           y3="1.15964"
                           yFract="0.25855273"
                           z3="10.59042"
                           zFract="0.4926046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19402"
                           xFract="0.7987607"
                           y3="3.59009"
                           yFract="0.80044458"
                           z3="9.70861"
                           zFract="0.43388822"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43671"
                           xFract="0.65180535"
                           y3="3.5950"
                           yFract="0.80153931"
                           z3="9.63082"
                           zFract="0.43239748"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01882"
                           xFract="0.12769801"
                           y3="0.6237"
                           yFract="0.13905982"
                           z3="5.3603"
                           zFract="0.24875448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2922"
                           xFract="0.12520327"
                           y3="2.86277"
                           yFract="0.6382817"
                           z3="5.52173"
                           zFract="0.248952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60728"
                           xFract="0.62728404"
                           y3="0.63125"
                           yFract="0.14074317"
                           z3="5.53979"
                           zFract="0.24973572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89672"
                           xFract="0.62964895"
                           y3="2.85452"
                           yFract="0.63644228"
                           z3="5.67996"
                           zFract="0.24891088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0970"
                           xFract="0.25883667"
                           y3="1.31975"
                           yFract="0.29425077"
                           z3="7.55862"
                           zFract="0.34813079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40199"
                           xFract="0.2614624"
                           y3="3.56774"
                           yFract="0.79546144"
                           z3="7.65036"
                           zFract="0.34493634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68403"
                           xFract="0.7587482"
                           y3="1.32188"
                           yFract="0.29472567"
                           z3="7.75876"
                           zFract="0.35009885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98758"
                           xFract="0.76278923"
                           y3="3.55462"
                           yFract="0.79253621"
                           z3="7.84278"
                           zFract="0.34657002"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.29842"
                           xFract="0.67678074"
                           y3="1.38867"
                           yFract="0.30961713"
                           z3="10.6483"
                           zFract="0.48734061"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.69455"
                           xFract="0.19963098"
                           y3="1.15228"
                           yFract="0.25691174"
                           z3="10.58573"
                           zFract="0.49229875"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20527"
                           xFract="0.80296032"
                           y3="3.57186"
                           yFract="0.79638003"
                           z3="9.70491"
                           zFract="0.43371175"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4480"
                           xFract="0.65506756"
                           y3="3.58528"
                           yFract="0.79937215"
                           z3="9.63064"
                           zFract="0.43237265"/>
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                  <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"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01814"
                           xFract="0.12747547"
                           y3="0.62452"
                           yFract="0.13924265"
                           z3="5.36197"
                           zFract="0.24883382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29151"
                           xFract="0.12507876"
                           y3="2.86269"
                           yFract="0.63826386"
                           z3="5.51999"
                           zFract="0.24887208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60645"
                           xFract="0.62715134"
                           y3="0.6310"
                           yFract="0.14068743"
                           z3="5.53801"
                           zFract="0.24965461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89533"
                           xFract="0.62939466"
                           y3="2.85439"
                           yFract="0.6364133"
                           z3="5.67863"
                           zFract="0.2488524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09953"
                           xFract="0.25940243"
                           y3="1.31906"
                           yFract="0.29409692"
                           z3="7.55915"
                           zFract="0.34814963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40303"
                           xFract="0.26186115"
                           y3="3.56596"
                           yFract="0.79506457"
                           z3="7.64871"
                           zFract="0.34485851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68528"
                           xFract="0.75907538"
                           y3="1.32111"
                           yFract="0.29455399"
                           z3="7.75574"
                           zFract="0.34995413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98908"
                           xFract="0.76314808"
                           y3="3.5540"
                           yFract="0.79239797"
                           z3="7.84289"
                           zFract="0.34657192"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.30702"
                           xFract="0.67905865"
                           y3="1.38313"
                           yFract="0.30838194"
                           z3="10.64621"
                           zFract="0.4872265"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.70658"
                           xFract="0.20200782"
                           y3="1.15182"
                           yFract="0.25680918"
                           z3="10.5847"
                           zFract="0.49221625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21347"
                           xFract="0.80523309"
                           y3="3.56567"
                           yFract="0.79499991"
                           z3="9.70331"
                           zFract="0.43362299"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4481"
                           xFract="0.65547117"
                           y3="3.58182"
                           yFract="0.79860071"
                           z3="9.63004"
                           zFract="0.43234985"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01768"
                           xFract="0.12732657"
                           y3="0.62506"
                           yFract="0.13936305"
                           z3="5.36307"
                           zFract="0.24888611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29106"
                           xFract="0.12499842"
                           y3="2.86263"
                           yFract="0.63825048"
                           z3="5.51884"
                           zFract="0.24881926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60591"
                           xFract="0.62706582"
                           y3="0.63083"
                           yFract="0.14064953"
                           z3="5.53683"
                           zFract="0.24960081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89442"
                           xFract="0.62922873"
                           y3="2.8543"
                           yFract="0.63639323"
                           z3="5.67775"
                           zFract="0.24881368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10121"
                           xFract="0.25977831"
                           y3="1.3186"
                           yFract="0.29399436"
                           z3="7.5595"
                           zFract="0.34816205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40371"
                           xFract="0.26212478"
                           y3="3.56477"
                           yFract="0.79479925"
                           z3="7.64762"
                           zFract="0.34480715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68611"
                           xFract="0.75929138"
                           y3="1.32061"
                           yFract="0.29444251"
                           z3="7.75374"
                           zFract="0.34985827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99008"
                           xFract="0.76338694"
                           y3="3.55359"
                           yFract="0.79230656"
                           z3="7.84296"
                           zFract="0.34657302"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.31271"
                           xFract="0.68056629"
                           y3="1.37946"
                           yFract="0.30756368"
                           z3="10.64483"
                           zFract="0.48715115"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.71454"
                           xFract="0.20358004"
                           y3="1.15152"
                           yFract="0.25674229"
                           z3="10.58401"
                           zFract="0.49216124"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21889"
                           xFract="0.80673629"
                           y3="3.56157"
                           yFract="0.79408578"
                           z3="9.70225"
                           zFract="0.43356422"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44817"
                           xFract="0.65573904"
                           y3="3.57953"
                           yFract="0.79809013"
                           z3="9.62965"
                           zFract="0.43233508"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01788"
                           xFract="0.12739189"
                           y3="0.62482"
                           yFract="0.13930954"
                           z3="5.36259"
                           zFract="0.2488633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29126"
                           xFract="0.12503376"
                           y3="2.86266"
                           yFract="0.63825717"
                           z3="5.51934"
                           zFract="0.2488422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60614"
                           xFract="0.62710251"
                           y3="0.6309"
                           yFract="0.14066513"
                           z3="5.53734"
                           zFract="0.24962408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89482"
                           xFract="0.62930162"
                           y3="2.85434"
                           yFract="0.63640215"
                           z3="5.67813"
                           zFract="0.24883038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10048"
                           xFract="0.25961497"
                           y3="1.3188"
                           yFract="0.29403896"
                           z3="7.55935"
                           zFract="0.34815675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40342"
                           xFract="0.26201207"
                           y3="3.56528"
                           yFract="0.79491296"
                           z3="7.64809"
                           zFract="0.34482929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68575"
                           xFract="0.75919734"
                           y3="1.32083"
                           yFract="0.29449156"
                           z3="7.7546"
                           zFract="0.34989949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98965"
                           xFract="0.76328382"
                           y3="3.55377"
                           yFract="0.79234669"
                           z3="7.84293"
                           zFract="0.34657254"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.31026"
                           xFract="0.67991605"
                           y3="1.38105"
                           yFract="0.30791818"
                           z3="10.64543"
                           zFract="0.48718385"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.7111"
                           xFract="0.20290055"
                           y3="1.15165"
                           yFract="0.25677128"
                           z3="10.58431"
                           zFract="0.4921851"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21655"
                           xFract="0.80608732"
                           y3="3.56334"
                           yFract="0.79448042"
                           z3="9.70271"
                           zFract="0.4335897"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44814"
                           xFract="0.65562329"
                           y3="3.58052"
                           yFract="0.79831086"
                           z3="9.62982"
                           zFract="0.43234153"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01704"
                           xFract="0.12710066"
                           y3="0.62598"
                           yFract="0.13956817"
                           z3="5.36409"
                           zFract="0.24893451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29077"
                           xFract="0.12493681"
                           y3="2.86268"
                           yFract="0.63826163"
                           z3="5.51776"
                           zFract="0.24876909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60519"
                           xFract="0.62697994"
                           y3="0.63035"
                           yFract="0.1405425"
                           z3="5.53615"
                           zFract="0.24957163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8939"
                           xFract="0.62907489"
                           y3="2.85478"
                           yFract="0.63650025"
                           z3="5.67745"
                           zFract="0.24880024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10223"
                           xFract="0.26002437"
                           y3="1.31816"
                           yFract="0.29389626"
                           z3="7.55948"
                           zFract="0.3481589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40446"
                           xFract="0.2623664"
                           y3="3.5639"
                           yFract="0.79460527"
                           z3="7.64677"
                           zFract="0.34476636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68708"
                           xFract="0.75952"
                           y3="1.32024"
                           yFract="0.29436002"
                           z3="7.75212"
                           zFract="0.34977971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99111"
                           xFract="0.76356164"
                           y3="3.55381"
                           yFract="0.79235561"
                           z3="7.84402"
                           zFract="0.34661966"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.31456"
                           xFract="0.68117051"
                           y3="1.37724"
                           yFract="0.30706871"
                           z3="10.64405"
                           zFract="0.48711274"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.71932"
                           xFract="0.20446639"
                           y3="1.15186"
                           yFract="0.2568181"
                           z3="10.58381"
                           zFract="0.49213745"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21929"
                           xFract="0.80708684"
                           y3="3.55911"
                           yFract="0.7935373"
                           z3="9.70085"
                           zFract="0.43350116"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45146"
                           xFract="0.65654724"
                           y3="3.57798"
                           yFract="0.79774454"
                           z3="9.62945"
                           zFract="0.43231875"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01451"
                           xFract="0.12622726"
                           y3="0.62944"
                           yFract="0.14033961"
                           z3="5.36857"
                           zFract="0.24914726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28933"
                           xFract="0.12465175"
                           y3="2.86274"
                           yFract="0.63827501"
                           z3="5.51303"
                           zFract="0.24855013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60235"
                           xFract="0.62661302"
                           y3="0.62871"
                           yFract="0.14017685"
                           z3="5.53259"
                           zFract="0.24941471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89117"
                           xFract="0.62840272"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.67542"
                           zFract="0.24871023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10745"
                           xFract="0.26124568"
                           y3="1.31625"
                           yFract="0.29347041"
                           z3="7.55986"
                           zFract="0.34816495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4076"
                           xFract="0.26343325"
                           y3="3.55976"
                           yFract="0.79368222"
                           z3="7.6428"
                           zFract="0.34457703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69105"
                           xFract="0.76048409"
                           y3="1.31847"
                           yFract="0.29396538"
                           z3="7.74467"
                           zFract="0.34941995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99549"
                           xFract="0.76439509"
                           y3="3.55393"
                           yFract="0.79238237"
                           z3="7.8473"
                           zFract="0.34676147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.32747"
                           xFract="0.68493472"
                           y3="1.36582"
                           yFract="0.30452251"
                           z3="10.63992"
                           zFract="0.48689983"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.74397"
                           xFract="0.20916198"
                           y3="1.15249"
                           yFract="0.25695857"
                           z3="10.58231"
                           zFract="0.49199455"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.22748"
                           xFract="0.81007736"
                           y3="3.54644"
                           yFract="0.7907124"
                           z3="9.69529"
                           zFract="0.43323654"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46143"
                           xFract="0.65931991"
                           y3="3.57037"
                           yFract="0.79604782"
                           z3="9.62834"
                           zFract="0.43225035"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01362"
                           xFract="0.1259197"
                           y3="0.63066"
                           yFract="0.14061162"
                           z3="5.37015"
                           zFract="0.24922229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28881"
                           xFract="0.12454789"
                           y3="2.86277"
                           yFract="0.6382817"
                           z3="5.51136"
                           zFract="0.24847284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60135"
                           xFract="0.62648411"
                           y3="0.62813"
                           yFract="0.14004753"
                           z3="5.53133"
                           zFract="0.24935916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89021"
                           xFract="0.62816603"
                           y3="2.85654"
                           yFract="0.63689266"
                           z3="5.6747"
                           zFract="0.24867828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1093"
                           xFract="0.26167886"
                           y3="1.31557"
                           yFract="0.2933188"
                           z3="7.55999"
                           zFract="0.34816687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4087"
                           xFract="0.26380917"
                           y3="3.55829"
                           yFract="0.79335447"
                           z3="7.64141"
                           zFract="0.34451077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69246"
                           xFract="0.76082555"
                           y3="1.31785"
                           yFract="0.29382714"
                           z3="7.74203"
                           zFract="0.34929244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99704"
                           xFract="0.76469031"
                           y3="3.55397"
                           yFract="0.79239128"
                           z3="7.84845"
                           zFract="0.34681115"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.33203"
                           xFract="0.68626499"
                           y3="1.36178"
                           yFract="0.30362175"
                           z3="10.63846"
                           zFract="0.48682458"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.75267"
                           xFract="0.21081951"
                           y3="1.15271"
                           yFract="0.25700762"
                           z3="10.58179"
                           zFract="0.49194456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23038"
                           xFract="0.81113557"
                           y3="3.54196"
                           yFract="0.78971354"
                           z3="9.69333"
                           zFract="0.43314324"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46496"
                           xFract="0.66030112"
                           y3="3.56768"
                           yFract="0.79544806"
                           z3="9.62794"
                           zFract="0.4322258"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01282"
                           xFract="0.12564398"
                           y3="0.63175"
                           yFract="0.14085465"
                           z3="5.37157"
                           zFract="0.24928973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28836"
                           xFract="0.12445867"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.50986"
                           zFract="0.24840338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60045"
                           xFract="0.62636676"
                           y3="0.62762"
                           yFract="0.13993383"
                           z3="5.53021"
                           zFract="0.2493098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88934"
                           xFract="0.62795119"
                           y3="2.85696"
                           yFract="0.6369863"
                           z3="5.67406"
                           zFract="0.24864992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11095"
                           xFract="0.26206449"
                           y3="1.31497"
                           yFract="0.29318502"
                           z3="7.56011"
                           zFract="0.34816877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40969"
                           xFract="0.26414606"
                           y3="3.55698"
                           yFract="0.79306239"
                           z3="7.64015"
                           zFract="0.34445069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69372"
                           xFract="0.76113134"
                           y3="1.31729"
                           yFract="0.29370229"
                           z3="7.73968"
                           zFract="0.34917894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99842"
                           xFract="0.76495266"
                           y3="3.55401"
                           yFract="0.7924002"
                           z3="7.84949"
                           zFract="0.34685614"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.33612"
                           xFract="0.68745664"
                           y3="1.35817"
                           yFract="0.30281687"
                           z3="10.63715"
                           zFract="0.48675705"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.76047"
                           xFract="0.21230527"
                           y3="1.15291"
                           yFract="0.25705221"
                           z3="10.58131"
                           zFract="0.49189909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23297"
                           xFract="0.81208165"
                           y3="3.53795"
                           yFract="0.78881947"
                           z3="9.69157"
                           zFract="0.43305948"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46811"
                           xFract="0.66117777"
                           y3="3.56527"
                           yFract="0.79491073"
                           z3="9.62759"
                           zFract="0.43220423"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01153"
                           xFract="0.12524354"
                           y3="0.63311"
                           yFract="0.14115787"
                           z3="5.37191"
                           zFract="0.24930721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28787"
                           xFract="0.12431062"
                           y3="2.86327"
                           yFract="0.63839318"
                           z3="5.50927"
                           zFract="0.24837617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59916"
                           xFract="0.62624175"
                           y3="0.6265"
                           yFract="0.13968411"
                           z3="5.52996"
                           zFract="0.24930361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88911"
                           xFract="0.62774679"
                           y3="2.8584"
                           yFract="0.63730736"
                           z3="5.67421"
                           zFract="0.24865525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11223"
                           xFract="0.26242857"
                           y3="1.31392"
                           yFract="0.29295091"
                           z3="7.55966"
                           zFract="0.34814562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41155"
                           xFract="0.26463893"
                           y3="3.55578"
                           yFract="0.79279484"
                           z3="7.63909"
                           zFract="0.34439735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69615"
                           xFract="0.76168775"
                           y3="1.31651"
                           yFract="0.29352838"
                           z3="7.73758"
                           zFract="0.34907421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00027"
                           xFract="0.76529699"
                           y3="3.55413"
                           yFract="0.79242696"
                           z3="7.8498"
                           zFract="0.34686521"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.34373"
                           xFract="0.68927661"
                           y3="1.35503"
                           yFract="0.30211678"
                           z3="10.6360"
                           zFract="0.48668611"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.76332"
                           xFract="0.21278629"
                           y3="1.15354"
                           yFract="0.25719267"
                           z3="10.58074"
                           zFract="0.49186294"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23466"
                           xFract="0.81287928"
                           y3="3.53371"
                           yFract="0.78787413"
                           z3="9.68932"
                           zFract="0.4329556"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.47314"
                           xFract="0.66245452"
                           y3="3.56253"
                           yFract="0.79429982"
                           z3="9.62718"
                           zFract="0.43217496"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0104"
                           xFract="0.12489292"
                           y3="0.6343"
                           yFract="0.14142319"
                           z3="5.37221"
                           zFract="0.24932263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28745"
                           xFract="0.12418167"
                           y3="2.8637"
                           yFract="0.63848905"
                           z3="5.50876"
                           zFract="0.24835262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59805"
                           xFract="0.626136"
                           y3="0.62552"
                           yFract="0.13946561"
                           z3="5.52975"
                           zFract="0.24929854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88891"
                           xFract="0.62756819"
                           y3="2.85966"
                           yFract="0.63758829"
                           z3="5.67434"
                           zFract="0.24865985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11335"
                           xFract="0.26274505"
                           y3="1.31302"
                           yFract="0.29275025"
                           z3="7.55927"
                           zFract="0.3481255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41317"
                           xFract="0.26506762"
                           y3="3.55474"
                           yFract="0.79256296"
                           z3="7.63817"
                           zFract="0.34435104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69826"
                           xFract="0.7621712"
                           y3="1.31583"
                           yFract="0.29337677"
                           z3="7.73575"
                           zFract="0.34898298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00187"
                           xFract="0.7655941"
                           y3="3.55424"
                           yFract="0.79245148"
                           z3="7.85008"
                           zFract="0.34687362"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.35035"
                           xFract="0.69085965"
                           y3="1.3523"
                           yFract="0.3015081"
                           z3="10.6350"
                           zFract="0.48662442"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.76581"
                           xFract="0.2132077"
                           y3="1.15408"
                           yFract="0.25731307"
                           z3="10.58024"
                           zFract="0.49183128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23614"
                           xFract="0.81357523"
                           y3="3.53002"
                           yFract="0.78705141"
                           z3="9.68737"
                           zFract="0.43286555"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.47751"
                           xFract="0.66356481"
                           y3="3.56014"
                           yFract="0.79376694"
                           z3="9.62682"
                           zFract="0.43214937"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00814"
                           xFract="0.12419278"
                           y3="0.63667"
                           yFract="0.14195161"
                           z3="5.3728"
                           zFract="0.24935301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28661"
                           xFract="0.12392598"
                           y3="2.86454"
                           yFract="0.63867633"
                           z3="5.50774"
                           zFract="0.24830555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59582"
                           xFract="0.62592144"
                           y3="0.62357"
                           yFract="0.13903084"
                           z3="5.52932"
                           zFract="0.24928796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88852"
                           xFract="0.62721403"
                           y3="2.86217"
                           yFract="0.63814792"
                           z3="5.67459"
                           zFract="0.24866857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11559"
                           xFract="0.26338024"
                           y3="1.3112"
                           yFract="0.29234446"
                           z3="7.55848"
                           zFract="0.34808483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4164"
                           xFract="0.26592309"
                           y3="3.55266"
                           yFract="0.79209921"
                           z3="7.63632"
                           zFract="0.34425796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7025"
                           xFract="0.76314085"
                           y3="1.31448"
                           yFract="0.29307577"
                           z3="7.7321"
                           zFract="0.3488009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00507"
                           xFract="0.76618943"
                           y3="3.55445"
                           yFract="0.79249831"
                           z3="7.85062"
                           zFract="0.34688949"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3636"
                           xFract="0.69402877"
                           y3="1.34683"
                           yFract="0.30028851"
                           z3="10.6330"
                           zFract="0.48650102"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77078"
                           xFract="0.21404749"
                           y3="1.15517"
                           yFract="0.2575561"
                           z3="10.57923"
                           zFract="0.49176749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23908"
                           xFract="0.81496437"
                           y3="3.52263"
                           yFract="0.78540374"
                           z3="9.68346"
                           zFract="0.43268505"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48626"
                           xFract="0.66578843"
                           y3="3.55535"
                           yFract="0.79269897"
                           z3="9.6261"
                           zFract="0.43209818"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00954"
                           xFract="0.1246267"
                           y3="0.6352"
                           yFract="0.14162386"
                           z3="5.37243"
                           zFract="0.24933398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28713"
                           xFract="0.12408426"
                           y3="2.86402"
                           yFract="0.6385604"
                           z3="5.50837"
                           zFract="0.24833462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59719"
                           xFract="0.62605303"
                           y3="0.62477"
                           yFract="0.13929839"
                           z3="5.52959"
                           zFract="0.24929473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88876"
                           xFract="0.62743257"
                           y3="2.86062"
                           yFract="0.63780233"
                           z3="5.67444"
                           zFract="0.2486634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11421"
                           xFract="0.26298906"
                           y3="1.31232"
                           yFract="0.29259418"
                           z3="7.55896"
                           zFract="0.34810957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41441"
                           xFract="0.26539509"
                           y3="3.55395"
                           yFract="0.79238683"
                           z3="7.63746"
                           zFract="0.3443153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69989"
                           xFract="0.76254408"
                           y3="1.31531"
                           yFract="0.29326083"
                           z3="7.73435"
                           zFract="0.34891313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0031"
                           xFract="0.76582301"
                           y3="3.55432"
                           yFract="0.79246932"
                           z3="7.85029"
                           zFract="0.34687983"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.35543"
                           xFract="0.69207499"
                           y3="1.3502"
                           yFract="0.30103988"
                           z3="10.63423"
                           zFract="0.48657696"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.76771"
                           xFract="0.21352838"
                           y3="1.1545"
                           yFract="0.25740671"
                           z3="10.57985"
                           zFract="0.4918067"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23727"
                           xFract="0.81410911"
                           y3="3.52718"
                           yFract="0.7864182"
                           z3="9.68587"
                           zFract="0.43279631"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48087"
                           xFract="0.66441875"
                           y3="3.5583"
                           yFract="0.7933567"
                           z3="9.62654"
                           zFract="0.43212955"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00855"
                           xFract="0.12433312"
                           y3="0.63612"
                           yFract="0.14182898"
                           z3="5.37216"
                           zFract="0.24932257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28688"
                           xFract="0.1239904"
                           y3="2.86443"
                           yFract="0.63865181"
                           z3="5.50833"
                           zFract="0.24833277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59634"
                           xFract="0.625962"
                           y3="0.62411"
                           yFract="0.13915124"
                           z3="5.52969"
                           zFract="0.249303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88874"
                           xFract="0.62730098"
                           y3="2.86177"
                           yFract="0.63805874"
                           z3="5.67466"
                           zFract="0.24867191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11506"
                           xFract="0.26324224"
                           y3="1.31152"
                           yFract="0.29241581"
                           z3="7.55851"
                           zFract="0.34808724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41593"
                           xFract="0.26577669"
                           y3="3.55316"
                           yFract="0.79221069"
                           z3="7.63684"
                           zFract="0.344283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70179"
                           xFract="0.76297582"
                           y3="1.31473"
                           yFract="0.29313151"
                           z3="7.73317"
                           zFract="0.34885298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0045"
                           xFract="0.76609256"
                           y3="3.55433"
                           yFract="0.79247155"
                           z3="7.84998"
                           zFract="0.34686116"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36102"
                           xFract="0.69337671"
                           y3="1.34821"
                           yFract="0.30059619"
                           z3="10.63349"
                           zFract="0.48652926"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.76908"
                           xFract="0.21375437"
                           y3="1.15485"
                           yFract="0.25748475"
                           z3="10.57948"
                           zFract="0.49178472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24093"
                           xFract="0.81515432"
                           y3="3.52414"
                           yFract="0.7857404"
                           z3="9.68456"
                           zFract="0.43272906"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48213"
                           xFract="0.66486448"
                           y3="3.55648"
                           yFract="0.79295091"
                           z3="9.62613"
                           zFract="0.43210962"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00762"
                           xFract="0.1240567"
                           y3="0.63699"
                           yFract="0.14202296"
                           z3="5.3719"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28665"
                           xFract="0.12390151"
                           y3="2.86483"
                           yFract="0.63874099"
                           z3="5.50829"
                           zFract="0.24833088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59553"
                           xFract="0.62587537"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.52978"
                           zFract="0.24931064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88873"
                           xFract="0.62717799"
                           y3="2.86286"
                           yFract="0.63830176"
                           z3="5.67487"
                           zFract="0.24868002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11587"
                           xFract="0.26348324"
                           y3="1.31076"
                           yFract="0.29224636"
                           z3="7.55808"
                           zFract="0.34806589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41737"
                           xFract="0.26613616"
                           y3="3.55243"
                           yFract="0.79204793"
                           z3="7.63625"
                           zFract="0.34425225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70358"
                           xFract="0.76338296"
                           y3="1.31418"
                           yFract="0.29300888"
                           z3="7.73205"
                           zFract="0.34879593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00582"
                           xFract="0.76634665"
                           y3="3.55434"
                           yFract="0.79247378"
                           z3="7.84969"
                           zFract="0.34684366"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3663"
                           xFract="0.6946074"
                           y3="1.34632"
                           yFract="0.3001748"
                           z3="10.63279"
                           zFract="0.48648418"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77037"
                           xFract="0.21396711"
                           y3="1.15518"
                           yFract="0.25755833"
                           z3="10.57913"
                           zFract="0.49176394"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2444"
                           xFract="0.81614615"
                           y3="3.52125"
                           yFract="0.78509605"
                           z3="9.68333"
                           zFract="0.43266588"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48332"
                           xFract="0.66528668"
                           y3="3.55475"
                           yFract="0.79256519"
                           z3="9.62574"
                           zFract="0.43209069"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00575"
                           xFract="0.12350193"
                           y3="0.63873"
                           yFract="0.14241091"
                           z3="5.37138"
                           zFract="0.24928951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28617"
                           xFract="0.12372208"
                           y3="2.86561"
                           yFract="0.6389149"
                           z3="5.50822"
                           zFract="0.24832766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59391"
                           xFract="0.62570101"
                           y3="0.62223"
                           yFract="0.13873207"
                           z3="5.52997"
                           zFract="0.24932636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88869"
                           xFract="0.62692703"
                           y3="2.86505"
                           yFract="0.63879004"
                           z3="5.67528"
                           zFract="0.2486958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11748"
                           xFract="0.26396221"
                           y3="1.30925"
                           yFract="0.29190969"
                           z3="7.55722"
                           zFract="0.34802322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42026"
                           xFract="0.26685925"
                           y3="3.55095"
                           yFract="0.79171795"
                           z3="7.63508"
                           zFract="0.34419122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70718"
                           xFract="0.76420112"
                           y3="1.31308"
                           yFract="0.29276363"
                           z3="7.72981"
                           zFract="0.34868176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00847"
                           xFract="0.76685786"
                           y3="3.55435"
                           yFract="0.79247601"
                           z3="7.84911"
                           zFract="0.34680865"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37687"
                           xFract="0.69706959"
                           y3="1.34255"
                           yFract="0.29933424"
                           z3="10.63139"
                           zFract="0.48639397"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77296"
                           xFract="0.21439453"
                           y3="1.15584"
                           yFract="0.25770548"
                           z3="10.57843"
                           zFract="0.49172236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25133"
                           xFract="0.81812563"
                           y3="3.51549"
                           yFract="0.7838118"
                           z3="9.68087"
                           zFract="0.43253951"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4857"
                           xFract="0.66612996"
                           y3="3.5513"
                           yFract="0.79179598"
                           z3="9.62495"
                           zFract="0.43205233"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00676"
                           xFract="0.12380048"
                           y3="0.6378"
                           yFract="0.14220355"
                           z3="5.37166"
                           zFract="0.24930135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28643"
                           xFract="0.12381899"
                           y3="2.86519"
                           yFract="0.63882126"
                           z3="5.50826"
                           zFract="0.2483295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59478"
                           xFract="0.62579479"
                           y3="0.6229"
                           yFract="0.13888146"
                           z3="5.52987"
                           zFract="0.24931801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88871"
                           xFract="0.62706195"
                           y3="2.86387"
                           yFract="0.63852695"
                           z3="5.67506"
                           zFract="0.24868734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11661"
                           xFract="0.26370294"
                           y3="1.31007"
                           yFract="0.29209252"
                           z3="7.55768"
                           zFract="0.34804605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41871"
                           xFract="0.26647185"
                           y3="3.55174"
                           yFract="0.79189409"
                           z3="7.63571"
                           zFract="0.34422407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70525"
                           xFract="0.76376247"
                           y3="1.31367"
                           yFract="0.29289517"
                           z3="7.73102"
                           zFract="0.3487434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00705"
                           xFract="0.76658444"
                           y3="3.55434"
                           yFract="0.79247378"
                           z3="7.84942"
                           zFract="0.34682738"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37119"
                           xFract="0.69574603"
                           y3="1.34458"
                           yFract="0.29978685"
                           z3="10.63214"
                           zFract="0.48644233"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77157"
                           xFract="0.21416579"
                           y3="1.15548"
                           yFract="0.25762521"
                           z3="10.57881"
                           zFract="0.49174489"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24761"
                           xFract="0.81706216"
                           y3="3.51859"
                           yFract="0.78450298"
                           z3="9.68219"
                           zFract="0.43260731"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48442"
                           xFract="0.66567704"
                           y3="3.55315"
                           yFract="0.79220846"
                           z3="9.62537"
                           zFract="0.43207274"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00687"
                           xFract="0.12383396"
                           y3="0.63769"
                           yFract="0.14217903"
                           z3="5.37169"
                           zFract="0.24930264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28646"
                           xFract="0.12383034"
                           y3="2.86514"
                           yFract="0.63881011"
                           z3="5.50826"
                           zFract="0.2483295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59488"
                           xFract="0.62580524"
                           y3="0.62298"
                           yFract="0.13889929"
                           z3="5.52986"
                           zFract="0.24931712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88871"
                           xFract="0.62707639"
                           y3="2.86374"
                           yFract="0.63849797"
                           z3="5.67503"
                           zFract="0.24868615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11652"
                           xFract="0.26367554"
                           y3="1.31016"
                           yFract="0.29211259"
                           z3="7.55773"
                           zFract="0.34804852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41853"
                           xFract="0.26642706"
                           y3="3.55183"
                           yFract="0.79191415"
                           z3="7.63578"
                           zFract="0.34422774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70503"
                           xFract="0.76371216"
                           y3="1.31374"
                           yFract="0.29291078"
                           z3="7.73115"
                           zFract="0.34875004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00689"
                           xFract="0.76655351"
                           y3="3.55434"
                           yFract="0.79247378"
                           z3="7.84946"
                           zFract="0.34682973"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37055"
                           xFract="0.69559675"
                           y3="1.34481"
                           yFract="0.29983813"
                           z3="10.63223"
                           zFract="0.48644803"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77141"
                           xFract="0.2141393"
                           y3="1.15544"
                           yFract="0.2576163"
                           z3="10.57885"
                           zFract="0.49174731"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24719"
                           xFract="0.81694209"
                           y3="3.51894"
                           yFract="0.78458101"
                           z3="9.68234"
                           zFract="0.43261501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48428"
                           xFract="0.66562665"
                           y3="3.55336"
                           yFract="0.79225528"
                           z3="9.62542"
                           zFract="0.43207515"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00673"
                           xFract="0.12380468"
                           y3="0.63771"
                           yFract="0.14218349"
                           z3="5.37098"
                           zFract="0.24926953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28666"
                           xFract="0.12386013"
                           y3="2.86522"
                           yFract="0.63882795"
                           z3="5.50868"
                           zFract="0.24834859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59492"
                           xFract="0.62577188"
                           y3="0.62335"
                           yFract="0.13898179"
                           z3="5.53009"
                           zFract="0.24932723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8888"
                           xFract="0.62707824"
                           y3="2.86388"
                           yFract="0.63852918"
                           z3="5.67502"
                           zFract="0.24868518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11675"
                           xFract="0.26373778"
                           y3="1.3100"
                           yFract="0.29207691"
                           z3="7.55752"
                           zFract="0.34803822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41902"
                           xFract="0.26652845"
                           y3="3.55177"
                           yFract="0.79190077"
                           z3="7.63589"
                           zFract="0.34423162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7055"
                           xFract="0.76382079"
                           y3="1.31358"
                           yFract="0.29287511"
                           z3="7.73139"
                           zFract="0.34876027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00727"
                           xFract="0.76664474"
                           y3="3.55418"
                           yFract="0.79243811"
                           z3="7.84907"
                           zFract="0.34681051"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37005"
                           xFract="0.69552896"
                           y3="1.34455"
                           yFract="0.29978016"
                           z3="10.63195"
                           zFract="0.48643671"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77256"
                           xFract="0.21437829"
                           y3="1.15529"
                           yFract="0.25758285"
                           z3="10.57893"
                           zFract="0.49174801"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24835"
                           xFract="0.81722077"
                           y3="3.51845"
                           yFract="0.78447176"
                           z3="9.68215"
                           zFract="0.43260352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48439"
                           xFract="0.66567568"
                           y3="3.55311"
                           yFract="0.79219954"
                           z3="9.62527"
                           zFract="0.43206818"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00631"
                           xFract="0.12371793"
                           y3="0.63776"
                           yFract="0.14219463"
                           z3="5.36884"
                           zFract="0.24916976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28728"
                           xFract="0.12395556"
                           y3="2.86544"
                           yFract="0.638877"
                           z3="5.50992"
                           zFract="0.2484049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59505"
                           xFract="0.62567263"
                           y3="0.62447"
                           yFract="0.1392315"
                           z3="5.53081"
                           zFract="0.24935893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88905"
                           xFract="0.62707882"
                           y3="2.86431"
                           yFract="0.63862505"
                           z3="5.67497"
                           zFract="0.24868139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11746"
                           xFract="0.26392946"
                           y3="1.30951"
                           yFract="0.29196766"
                           z3="7.55687"
                           zFract="0.34800634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42048"
                           xFract="0.2668307"
                           y3="3.55159"
                           yFract="0.79186064"
                           z3="7.63622"
                           zFract="0.34424326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7069"
                           xFract="0.76414365"
                           y3="1.31311"
                           yFract="0.29277032"
                           z3="7.7321"
                           zFract="0.34879049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00843"
                           xFract="0.76692343"
                           y3="3.55369"
                           yFract="0.79232886"
                           z3="7.8479"
                           zFract="0.34675282"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36855"
                           xFract="0.69532671"
                           y3="1.34376"
                           yFract="0.29960402"
                           z3="10.63113"
                           zFract="0.48640369"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77603"
                           xFract="0.21510245"
                           y3="1.15481"
                           yFract="0.25747583"
                           z3="10.57918"
                           zFract="0.49175059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25184"
                           xFract="0.81805875"
                           y3="3.51698"
                           yFract="0.78414401"
                           z3="9.68159"
                           zFract="0.4325695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48473"
                           xFract="0.6658236"
                           y3="3.55237"
                           yFract="0.79203455"
                           z3="9.62482"
                           zFract="0.43204722"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00623"
                           xFract="0.12370801"
                           y3="0.63771"
                           yFract="0.14218349"
                           z3="5.36798"
                           zFract="0.24912952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28756"
                           xFract="0.12400302"
                           y3="2.8655"
                           yFract="0.63889038"
                           z3="5.51039"
                           zFract="0.24842615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59517"
                           xFract="0.62563363"
                           y3="0.62503"
                           yFract="0.13935636"
                           z3="5.53109"
                           zFract="0.24937085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88919"
                           xFract="0.62709256"
                           y3="2.86443"
                           yFract="0.63865181"
                           z3="5.67492"
                           zFract="0.24867842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11775"
                           xFract="0.26400774"
                           y3="1.30931"
                           yFract="0.29192307"
                           z3="7.55656"
                           zFract="0.34799122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4211"
                           xFract="0.26695168"
                           y3="3.55158"
                           yFract="0.79185841"
                           z3="7.63642"
                           zFract="0.34425092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70742"
                           xFract="0.7642664"
                           y3="1.31291"
                           yFract="0.29272572"
                           z3="7.73253"
                           zFract="0.3488096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0089"
                           xFract="0.76703873"
                           y3="3.55347"
                           yFract="0.79227981"
                           z3="7.84753"
                           zFract="0.34673439"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36817"
                           xFract="0.69526768"
                           y3="1.34363"
                           yFract="0.29957504"
                           z3="10.63091"
                           zFract="0.48639463"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77704"
                           xFract="0.21533214"
                           y3="1.1545"
                           yFract="0.25740671"
                           z3="10.57927"
                           zFract="0.49175243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25195"
                           xFract="0.81812999"
                           y3="3.51653"
                           yFract="0.78404368"
                           z3="9.68123"
                           zFract="0.43255296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48617"
                           xFract="0.66613531"
                           y3="3.55207"
                           yFract="0.79196766"
                           z3="9.62465"
                           zFract="0.43203555"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00613"
                           xFract="0.12369534"
                           y3="0.63765"
                           yFract="0.14217011"
                           z3="5.36684"
                           zFract="0.24907616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28792"
                           xFract="0.12406263"
                           y3="2.86559"
                           yFract="0.63891044"
                           z3="5.51102"
                           zFract="0.24845466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59533"
                           xFract="0.62558238"
                           y3="0.62577"
                           yFract="0.13952135"
                           z3="5.53145"
                           zFract="0.24938613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88939"
                           xFract="0.62711345"
                           y3="2.86459"
                           yFract="0.63868748"
                           z3="5.67485"
                           zFract="0.24867428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11814"
                           xFract="0.26411313"
                           y3="1.30904"
                           yFract="0.29186287"
                           z3="7.55615"
                           zFract="0.34797122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42192"
                           xFract="0.26711243"
                           y3="3.55156"
                           yFract="0.79185395"
                           z3="7.63667"
                           zFract="0.34426037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70811"
                           xFract="0.76442867"
                           y3="1.31265"
                           yFract="0.29266775"
                           z3="7.73309"
                           zFract="0.34883445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00952"
                           xFract="0.76719191"
                           y3="3.55317"
                           yFract="0.79221292"
                           z3="7.84706"
                           zFract="0.34671094"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36767"
                           xFract="0.69518879"
                           y3="1.34347"
                           yFract="0.29953937"
                           z3="10.63062"
                           zFract="0.48638267"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77838"
                           xFract="0.21563674"
                           y3="1.15409"
                           yFract="0.2573153"
                           z3="10.5794"
                           zFract="0.49175538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25209"
                           xFract="0.8182237"
                           y3="3.51593"
                           yFract="0.78390991"
                           z3="9.68076"
                           zFract="0.4325314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48808"
                           xFract="0.66654899"
                           y3="3.55167"
                           yFract="0.79187848"
                           z3="9.62442"
                           zFract="0.43201986"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00591"
                           xFract="0.12366725"
                           y3="0.63752"
                           yFract="0.14214112"
                           z3="5.36457"
                           zFract="0.24896998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28864"
                           xFract="0.12418183"
                           y3="2.86577"
                           yFract="0.63895057"
                           z3="5.51228"
                           zFract="0.24851169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59566"
                           xFract="0.62548069"
                           y3="0.62726"
                           yFract="0.13985356"
                           z3="5.53218"
                           zFract="0.24941711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88978"
                           xFract="0.62715442"
                           y3="2.8649"
                           yFract="0.6387566"
                           z3="5.67472"
                           zFract="0.24866651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11891"
                           xFract="0.26432196"
                           y3="1.3085"
                           yFract="0.29174247"
                           z3="7.55534"
                           zFract="0.34793171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42355"
                           xFract="0.26743089"
                           y3="3.55153"
                           yFract="0.79184726"
                           z3="7.63718"
                           zFract="0.34427977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70949"
                           xFract="0.76475322"
                           y3="1.31213"
                           yFract="0.29255182"
                           z3="7.7342"
                           zFract="0.34888367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01076"
                           xFract="0.76749827"
                           y3="3.55257"
                           yFract="0.79207914"
                           z3="7.8461"
                           zFract="0.3466631"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36668"
                           xFract="0.69503404"
                           y3="1.34314"
                           yFract="0.29946579"
                           z3="10.63004"
                           zFract="0.48635873"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78106"
                           xFract="0.21624593"
                           y3="1.15327"
                           yFract="0.25713247"
                           z3="10.57966"
                           zFract="0.49176128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25236"
                           xFract="0.81840806"
                           y3="3.51474"
                           yFract="0.78364458"
                           z3="9.67981"
                           zFract="0.43248781"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.49189"
                           xFract="0.66737443"
                           y3="3.55087"
                           yFract="0.79170011"
                           z3="9.62398"
                           zFract="0.43198946"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00601"
                           xFract="0.12367992"
                           y3="0.63758"
                           yFract="0.1421545"
                           z3="5.36563"
                           zFract="0.24901957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2883"
                           xFract="0.12412499"
                           y3="2.86569"
                           yFract="0.63893274"
                           z3="5.51169"
                           zFract="0.24848499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59551"
                           xFract="0.62552833"
                           y3="0.62657"
                           yFract="0.13969972"
                           z3="5.53184"
                           zFract="0.24940266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8896"
                           xFract="0.62713628"
                           y3="2.86475"
                           yFract="0.63872316"
                           z3="5.67478"
                           zFract="0.2486701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11855"
                           xFract="0.2642246"
                           y3="1.30875"
                           yFract="0.29179821"
                           z3="7.55572"
                           zFract="0.34795024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42279"
                           xFract="0.26728285"
                           y3="3.55154"
                           yFract="0.79184949"
                           z3="7.63695"
                           zFract="0.3442711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70885"
                           xFract="0.76460172"
                           y3="1.31238"
                           yFract="0.29260756"
                           z3="7.73368"
                           zFract="0.34886058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01018"
                           xFract="0.76735505"
                           y3="3.55285"
                           yFract="0.79214157"
                           z3="7.84654"
                           zFract="0.34668505"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36715"
                           xFract="0.69510825"
                           y3="1.34329"
                           yFract="0.29949923"
                           z3="10.63031"
                           zFract="0.48636986"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77981"
                           xFract="0.21596206"
                           y3="1.15365"
                           yFract="0.2572172"
                           z3="10.57954"
                           zFract="0.49175859"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25223"
                           xFract="0.81832073"
                           y3="3.5153"
                           yFract="0.78376944"
                           z3="9.68025"
                           zFract="0.432508"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.49011"
                           xFract="0.66698921"
                           y3="3.55124"
                           yFract="0.79178261"
                           z3="9.62419"
                           zFract="0.43200388"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00603"
                           xFract="0.12369489"
                           y3="0.63748"
                           yFract="0.14213221"
                           z3="5.36464"
                           zFract="0.24897301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28867"
                           xFract="0.1241843"
                           y3="2.8658"
                           yFract="0.63895726"
                           z3="5.51221"
                           zFract="0.24850826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59576"
                           xFract="0.62548892"
                           y3="0.62736"
                           yFract="0.13987586"
                           z3="5.53217"
                           zFract="0.24941618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88995"
                           xFract="0.62718506"
                           y3="2.86492"
                           yFract="0.63876106"
                           z3="5.6747"
                           zFract="0.24866504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11907"
                           xFract="0.26436178"
                           y3="1.30842"
                           yFract="0.29172464"
                           z3="7.55521"
                           zFract="0.34792525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42373"
                           xFract="0.26745569"
                           y3="3.55162"
                           yFract="0.79186733"
                           z3="7.63721"
                           zFract="0.34428051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70959"
                           xFract="0.76478032"
                           y3="1.31206"
                           yFract="0.29253621"
                           z3="7.7344"
                           zFract="0.34889293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01096"
                           xFract="0.7675436"
                           y3="3.55251"
                           yFract="0.79206576"
                           z3="7.84602"
                           zFract="0.34665885"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36746"
                           xFract="0.6951704"
                           y3="1.34327"
                           yFract="0.29949477"
                           z3="10.63001"
                           zFract="0.48635485"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78039"
                           xFract="0.21615083"
                           y3="1.15296"
                           yFract="0.25706336"
                           z3="10.57968"
                           zFract="0.49176467"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2536"
                           xFract="0.81866334"
                           y3="3.5146"
                           yFract="0.78361337"
                           z3="9.67987"
                           zFract="0.4324873"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.49117"
                           xFract="0.66723523"
                           y3="3.55087"
                           yFract="0.79170011"
                           z3="9.62387"
                           zFract="0.43198635"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00609"
                           xFract="0.1237387"
                           y3="0.63719"
                           yFract="0.14206755"
                           z3="5.36168"
                           zFract="0.24883375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28977"
                           xFract="0.12435809"
                           y3="2.86615"
                           yFract="0.6390353"
                           z3="5.51377"
                           zFract="0.24857805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59652"
                           xFract="0.62537041"
                           y3="0.62975"
                           yFract="0.14040873"
                           z3="5.53316"
                           zFract="0.24945667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89101"
                           xFract="0.62733446"
                           y3="2.86542"
                           yFract="0.63887254"
                           z3="5.67444"
                           zFract="0.24864889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12061"
                           xFract="0.26476835"
                           y3="1.30744"
                           yFract="0.29150614"
                           z3="7.55367"
                           zFract="0.34784983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42654"
                           xFract="0.26797562"
                           y3="3.55183"
                           yFract="0.79191415"
                           z3="7.63799"
                           zFract="0.34430883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71182"
                           xFract="0.76531807"
                           y3="1.3111"
                           yFract="0.29232217"
                           z3="7.73654"
                           zFract="0.348989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0133"
                           xFract="0.76810706"
                           y3="3.55151"
                           yFract="0.7918428"
                           z3="7.84444"
                           zFract="0.34657927"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3684"
                           xFract="0.69536212"
                           y3="1.34318"
                           yFract="0.29947471"
                           z3="10.62911"
                           zFract="0.48630985"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78212"
                           xFract="0.21671408"
                           y3="1.1509"
                           yFract="0.25660406"
                           z3="10.58008"
                           zFract="0.49178198"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25769"
                           xFract="0.81968506"
                           y3="3.51252"
                           yFract="0.78314961"
                           z3="9.67871"
                           zFract="0.43242428"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.49434"
                           xFract="0.66796914"
                           y3="3.54978"
                           yFract="0.79145708"
                           z3="9.62294"
                           zFract="0.43193517"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00621"
                           xFract="0.12382631"
                           y3="0.63661"
                           yFract="0.14193823"
                           z3="5.35577"
                           zFract="0.24855572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29198"
                           xFract="0.1247076"
                           y3="2.86685"
                           yFract="0.63919137"
                           z3="5.51688"
                           zFract="0.24871714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59805"
                           xFract="0.62513755"
                           y3="0.63451"
                           yFract="0.14147002"
                           z3="5.53512"
                           zFract="0.24953672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89314"
                           xFract="0.62763519"
                           y3="2.86642"
                           yFract="0.6390955"
                           z3="5.67393"
                           zFract="0.24861702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12371"
                           xFract="0.26558757"
                           y3="1.30546"
                           yFract="0.29106468"
                           z3="7.5506"
                           zFract="0.34769944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43216"
                           xFract="0.26901327"
                           y3="3.55227"
                           yFract="0.79201225"
                           z3="7.63955"
                           zFract="0.34436543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71627"
                           xFract="0.76639051"
                           y3="1.30919"
                           yFract="0.29189631"
                           z3="7.74082"
                           zFract="0.34918115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01797"
                           xFract="0.76923314"
                           y3="3.5495"
                           yFract="0.79139466"
                           z3="7.84128"
                           zFract="0.34642016"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37029"
                           xFract="0.6957464"
                           y3="1.34301"
                           yFract="0.2994368"
                           z3="10.6273"
                           zFract="0.48621934"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.7856"
                           xFract="0.21784666"
                           y3="1.14676"
                           yFract="0.25568101"
                           z3="10.58088"
                           zFract="0.49181657"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26588"
                           xFract="0.82172933"
                           y3="3.50837"
                           yFract="0.78222433"
                           z3="9.6764"
                           zFract="0.43229866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.50067"
                           xFract="0.66943614"
                           y3="3.54759"
                           yFract="0.7909688"
                           z3="9.62107"
                           zFract="0.43183239"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00617"
                           xFract="0.12379637"
                           y3="0.63681"
                           yFract="0.14198282"
                           z3="5.35774"
                           zFract="0.24864839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29125"
                           xFract="0.12459202"
                           y3="2.86662"
                           yFract="0.63914009"
                           z3="5.51584"
                           zFract="0.2486706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59754"
                           xFract="0.62521443"
                           y3="0.63293"
                           yFract="0.14111774"
                           z3="5.53447"
                           zFract="0.24951019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89243"
                           xFract="0.62753458"
                           y3="2.86609"
                           yFract="0.63902192"
                           z3="5.6741"
                           zFract="0.24862764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12268"
                           xFract="0.26531514"
                           y3="1.30612"
                           yFract="0.29121183"
                           z3="7.55162"
                           zFract="0.34774941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43029"
                           xFract="0.2686684"
                           y3="3.55212"
                           yFract="0.79197881"
                           z3="7.63903"
                           zFract="0.34434656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71479"
                           xFract="0.7660333"
                           y3="1.30983"
                           yFract="0.29203901"
                           z3="7.73939"
                           zFract="0.34911692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01641"
                           xFract="0.76885713"
                           y3="3.55017"
                           yFract="0.79154404"
                           z3="7.84234"
                           zFract="0.34647352"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.36966"
                           xFract="0.69561794"
                           y3="1.34307"
                           yFract="0.29945018"
                           z3="10.6279"
                           zFract="0.48624935"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78444"
                           xFract="0.21746913"
                           y3="1.14814"
                           yFract="0.25598869"
                           z3="10.58062"
                           zFract="0.49180536"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26315"
                           xFract="0.82104828"
                           y3="3.50975"
                           yFract="0.78253202"
                           z3="9.67717"
                           zFract="0.43234054"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.49856"
                           xFract="0.66894714"
                           y3="3.54832"
                           yFract="0.79113156"
                           z3="9.62169"
                           zFract="0.4318665"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00651"
                           xFract="0.1238721"
                           y3="0.63672"
                           yFract="0.14196276"
                           z3="5.35728"
                           zFract="0.24862587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29173"
                           xFract="0.1246515"
                           y3="2.86692"
                           yFract="0.63920698"
                           z3="5.51596"
                           zFract="0.24867437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59806"
                           xFract="0.62522722"
                           y3="0.63372"
                           yFract="0.14129388"
                           z3="5.53471"
                           zFract="0.24951868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89328"
                           xFract="0.62766448"
                           y3="2.8664"
                           yFract="0.63909104"
                           z3="5.67412"
                           zFract="0.24862561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12388"
                           xFract="0.26561378"
                           y3="1.30552"
                           yFract="0.29107805"
                           z3="7.55082"
                           zFract="0.34770923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43192"
                           xFract="0.26897908"
                           y3="3.55216"
                           yFract="0.79198773"
                           z3="7.63918"
                           zFract="0.34434886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71596"
                           xFract="0.76631281"
                           y3="1.30935"
                           yFract="0.29193199"
                           z3="7.74035"
                           zFract="0.34915961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01796"
                           xFract="0.76920899"
                           y3="3.5497"
                           yFract="0.79143925"
                           z3="7.84196"
                           zFract="0.34645192"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37148"
                           xFract="0.69597979"
                           y3="1.34298"
                           yFract="0.29943012"
                           z3="10.62732"
                           zFract="0.4862169"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78408"
                           xFract="0.21753947"
                           y3="1.14688"
                           yFract="0.25570776"
                           z3="10.58061"
                           zFract="0.49180803"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26512"
                           xFract="0.82156575"
                           y3="3.50852"
                           yFract="0.78225778"
                           z3="9.67639"
                           zFract="0.43230013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.50131"
                           xFract="0.6695521"
                           y3="3.54766"
                           yFract="0.79098441"
                           z3="9.62116"
                           zFract="0.43183467"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00695"
                           xFract="0.12396938"
                           y3="0.63661"
                           yFract="0.14193823"
                           z3="5.35669"
                           zFract="0.24859696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29236"
                           xFract="0.12472998"
                           y3="2.86731"
                           yFract="0.63929393"
                           z3="5.51611"
                           zFract="0.24867897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59873"
                           xFract="0.62524236"
                           y3="0.63475"
                           yFract="0.14152353"
                           z3="5.53502"
                           zFract="0.24952964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89438"
                           xFract="0.6278316"
                           y3="2.86681"
                           yFract="0.63918245"
                           z3="5.67414"
                           zFract="0.2486227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12543"
                           xFract="0.26600117"
                           y3="1.30473"
                           yFract="0.29090192"
                           z3="7.54979"
                           zFract="0.34765751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43404"
                           xFract="0.26938228"
                           y3="3.55222"
                           yFract="0.79200111"
                           z3="7.63939"
                           zFract="0.34435255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71749"
                           xFract="0.76667857"
                           y3="1.30872"
                           yFract="0.29179152"
                           z3="7.7416"
                           zFract="0.34921519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01997"
                           xFract="0.76966533"
                           y3="3.54909"
                           yFract="0.79130324"
                           z3="7.84148"
                           zFract="0.3464245"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37385"
                           xFract="0.69645131"
                           y3="1.34286"
                           yFract="0.29940336"
                           z3="10.62658"
                           zFract="0.48617537"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78362"
                           xFract="0.21763046"
                           y3="1.14526"
                           yFract="0.25534657"
                           z3="10.58061"
                           zFract="0.49181206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26767"
                           xFract="0.82223643"
                           y3="3.50692"
                           yFract="0.78190104"
                           z3="9.67537"
                           zFract="0.43224735"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.50487"
                           xFract="0.67033475"
                           y3="3.54681"
                           yFract="0.7907949"
                           z3="9.62048"
                           zFract="0.43179376"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00783"
                           xFract="0.12416505"
                           y3="0.63638"
                           yFract="0.14188695"
                           z3="5.35551"
                           zFract="0.24853917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29362"
                           xFract="0.12488584"
                           y3="2.8681"
                           yFract="0.63947007"
                           z3="5.51642"
                           zFract="0.24868863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60008"
                           xFract="0.62527456"
                           y3="0.63681"
                           yFract="0.14198282"
                           z3="5.53565"
                           zFract="0.24955201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89659"
                           xFract="0.6281689"
                           y3="2.86762"
                           yFract="0.63936305"
                           z3="5.67419"
                           zFract="0.24861732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12855"
                           xFract="0.26677762"
                           y3="1.30317"
                           yFract="0.2905541"
                           z3="7.54772"
                           zFract="0.34755351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43828"
                           xFract="0.27018978"
                           y3="3.55233"
                           yFract="0.79202563"
                           z3="7.63979"
                           zFract="0.34435899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72053"
                           xFract="0.76740512"
                           y3="1.30747"
                           yFract="0.29151282"
                           z3="7.74409"
                           zFract="0.34932591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02399"
                           xFract="0.77057801"
                           y3="3.54787"
                           yFract="0.79103123"
                           z3="7.84052"
                           zFract="0.34636968"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37859"
                           xFract="0.69739545"
                           y3="1.34261"
                           yFract="0.29934762"
                           z3="10.62509"
                           zFract="0.48609186"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78269"
                           xFract="0.21781162"
                           y3="1.14201"
                           yFract="0.25462195"
                           z3="10.58059"
                           zFract="0.49181923"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27278"
                           xFract="0.82358086"
                           y3="3.50371"
                           yFract="0.78118534"
                           z3="9.67334"
                           zFract="0.43214225"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.51198"
                           xFract="0.67189924"
                           y3="3.5451"
                           yFract="0.79041363"
                           z3="9.61911"
                           zFract="0.4317115"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00756"
                           xFract="0.12410508"
                           y3="0.63645"
                           yFract="0.14190256"
                           z3="5.35587"
                           zFract="0.24855681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29323"
                           xFract="0.12483709"
                           y3="2.86786"
                           yFract="0.63941656"
                           z3="5.51632"
                           zFract="0.24868544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59967"
                           xFract="0.62526527"
                           y3="0.63618"
                           yFract="0.14184236"
                           z3="5.53546"
                           zFract="0.24954529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89592"
                           xFract="0.62806714"
                           y3="2.86737"
                           yFract="0.63930731"
                           z3="5.67417"
                           zFract="0.24861873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1276"
                           xFract="0.26654176"
                           y3="1.30364"
                           yFract="0.29065889"
                           z3="7.54835"
                           zFract="0.34758517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43699"
                           xFract="0.26994371"
                           y3="3.5523"
                           yFract="0.79201894"
                           z3="7.63967"
                           zFract="0.3443571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71961"
                           xFract="0.76718505"
                           y3="1.30785"
                           yFract="0.29159755"
                           z3="7.74334"
                           zFract="0.34929256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02277"
                           xFract="0.77030105"
                           y3="3.54824"
                           yFract="0.79111373"
                           z3="7.84081"
                           zFract="0.34638625"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37715"
                           xFract="0.69710817"
                           y3="1.34269"
                           yFract="0.29936546"
                           z3="10.62554"
                           zFract="0.4861171"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78298"
                           xFract="0.21775773"
                           y3="1.1430"
                           yFract="0.25484268"
                           z3="10.5806"
                           zFract="0.49181721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27123"
                           xFract="0.82317235"
                           y3="3.50469"
                           yFract="0.78140384"
                           z3="9.67396"
                           zFract="0.43217432"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.50982"
                           xFract="0.67142389"
                           y3="3.54562"
                           yFract="0.79052957"
                           z3="9.61952"
                           zFract="0.4317362"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00828"
                           xFract="0.12423761"
                           y3="0.63651"
                           yFract="0.14191594"
                           z3="5.35663"
                           zFract="0.24859046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29384"
                           xFract="0.1249006"
                           y3="2.86835"
                           yFract="0.63952581"
                           z3="5.51563"
                           zFract="0.24865033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60048"
                           xFract="0.62540076"
                           y3="0.63637"
                           yFract="0.14188472"
                           z3="5.53531"
                           zFract="0.24953556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89714"
                           xFract="0.62826635"
                           y3="2.8677"
                           yFract="0.63938089"
                           z3="5.67442"
                           zFract="0.24862645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1295"
                           xFract="0.26697683"
                           y3="1.30303"
                           yFract="0.29052288"
                           z3="7.54761"
                           zFract="0.34754582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43897"
                           xFract="0.27035538"
                           y3="3.55204"
                           yFract="0.79196097"
                           z3="7.63944"
                           zFract="0.34434098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72099"
                           xFract="0.76749405"
                           y3="1.30747"
                           yFract="0.29151282"
                           z3="7.74407"
                           zFract="0.34932364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02489"
                           xFract="0.77076311"
                           y3="3.54777"
                           yFract="0.79100894"
                           z3="7.84074"
                           zFract="0.34637762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.37879"
                           xFract="0.69746855"
                           y3="1.3423"
                           yFract="0.2992785"
                           z3="10.62468"
                           zFract="0.48607247"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78311"
                           xFract="0.21795834"
                           y3="1.14142"
                           yFract="0.2544904"
                           z3="10.58047"
                           zFract="0.49181334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27548"
                           xFract="0.8241817"
                           y3="3.5030"
                           yFract="0.78102704"
                           z3="9.67314"
                           zFract="0.43212622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.51211"
                           xFract="0.67194547"
                           y3="3.54491"
                           yFract="0.79037127"
                           z3="9.61888"
                           zFract="0.4317006"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00955"
                           xFract="0.12447092"
                           y3="0.63662"
                           yFract="0.14194046"
                           z3="5.35799"
                           zFract="0.24865074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29491"
                           xFract="0.12501084"
                           y3="2.86922"
                           yFract="0.63971978"
                           z3="5.51441"
                           zFract="0.24858827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6019"
                           xFract="0.62563753"
                           y3="0.63671"
                           yFract="0.14196053"
                           z3="5.53506"
                           zFract="0.24951911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89931"
                           xFract="0.62862035"
                           y3="2.86829"
                           yFract="0.63951243"
                           z3="5.67486"
                           zFract="0.24863995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13287"
                           xFract="0.26774941"
                           y3="1.30194"
                           yFract="0.29027986"
                           z3="7.54628"
                           zFract="0.34747521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44249"
                           xFract="0.2710881"
                           y3="3.55157"
                           yFract="0.79185618"
                           z3="7.63903"
                           zFract="0.34431228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72344"
                           xFract="0.76804101"
                           y3="1.30681"
                           yFract="0.29136567"
                           z3="7.74538"
                           zFract="0.34937943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02866"
                           xFract="0.77158303"
                           y3="3.54695"
                           yFract="0.79082611"
                           z3="7.8406"
                           zFract="0.34636151"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.38171"
                           xFract="0.69810859"
                           y3="1.34162"
                           yFract="0.29912689"
                           z3="10.62316"
                           zFract="0.48599351"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78335"
                           xFract="0.21831571"
                           y3="1.13862"
                           yFract="0.25386612"
                           z3="10.58025"
                           zFract="0.49180695"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.28305"
                           xFract="0.8259795"
                           y3="3.49999"
                           yFract="0.78035593"
                           z3="9.67168"
                           zFract="0.43204057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.51617"
                           xFract="0.67287144"
                           y3="3.54364"
                           yFract="0.79008811"
                           z3="9.61773"
                           zFract="0.43163679"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01018"
                           xFract="0.12457717"
                           y3="0.63676"
                           yFract="0.14197168"
                           z3="5.35901"
                           zFract="0.24869678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29544"
                           xFract="0.12507332"
                           y3="2.86958"
                           yFract="0.63980005"
                           z3="5.51363"
                           zFract="0.24854936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60263"
                           xFract="0.62579643"
                           y3="0.63655"
                           yFract="0.14192485"
                           z3="5.5348"
                           zFract="0.24950501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90022"
                           xFract="0.62878184"
                           y3="2.86842"
                           yFract="0.63954142"
                           z3="5.67509"
                           zFract="0.24864795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13447"
                           xFract="0.26809538"
                           y3="1.30161"
                           yFract="0.29020628"
                           z3="7.54584"
                           zFract="0.34745039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4439"
                           xFract="0.27140179"
                           y3="3.5512"
                           yFract="0.79177369"
                           z3="7.6387"
                           zFract="0.34429327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72448"
                           xFract="0.76825984"
                           y3="1.30665"
                           yFract="0.29133"
                           z3="7.74569"
                           zFract="0.34939132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03034"
                           xFract="0.77194114"
                           y3="3.54665"
                           yFract="0.79075922"
                           z3="7.84082"
                           zFract="0.34636754"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.38243"
                           xFract="0.69828777"
                           y3="1.34126"
                           yFract="0.29904663"
                           z3="10.62234"
                           zFract="0.48595337"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.78412"
                           xFract="0.21859785"
                           y3="1.13742"
                           yFract="0.25359857"
                           z3="10.58017"
                           zFract="0.49180297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.28551"
                           xFract="0.82659725"
                           y3="3.49871"
                           yFract="0.78007054"
                           z3="9.67096"
                           zFract="0.43200166"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.5190"
                           xFract="0.67348297"
                           y3="3.54306"
                           yFract="0.7899588"
                           z3="9.61731"
                           zFract="0.43160979"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01209"
                           xFract="0.12489867"
                           y3="0.63719"
                           yFract="0.14206755"
                           z3="5.36207"
                           zFract="0.24883483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29702"
                           xFract="0.12525884"
                           y3="2.87066"
                           yFract="0.64004085"
                           z3="5.5113"
                           zFract="0.24843314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6048"
                           xFract="0.62627037"
                           y3="0.63606"
                           yFract="0.1418156"
                           z3="5.53402"
                           zFract="0.24946279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90294"
                           xFract="0.62926105"
                           y3="2.86884"
                           yFract="0.63963506"
                           z3="5.67578"
                           zFract="0.24867193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13926"
                           xFract="0.26913249"
                           y3="1.30061"
                           yFract="0.28998332"
                           z3="7.54452"
                           zFract="0.34737601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44813"
                           xFract="0.27234396"
                           y3="3.55008"
                           yFract="0.79152397"
                           z3="7.63773"
                           zFract="0.3442372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72758"
                           xFract="0.76891136"
                           y3="1.30618"
                           yFract="0.29122521"
                           z3="7.74662"
                           zFract="0.34942701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0354"
                           xFract="0.77302046"
                           y3="3.54574"
                           yFract="0.79055633"
                           z3="7.84149"
                           zFract="0.34638605"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.38458"
                           xFract="0.6988256"
                           y3="1.34016"
                           yFract="0.29880137"
                           z3="10.61986"
                           zFract="0.48583208"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.7864"
                           xFract="0.21943958"
                           y3="1.13381"
                           yFract="0.25279368"
                           z3="10.57995"
                           zFract="0.49179204"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.29288"
                           xFract="0.82844745"
                           y3="3.49488"
                           yFract="0.77921661"
                           z3="9.66879"
                           zFract="0.43188447"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.52749"
                           xFract="0.67531981"
                           y3="3.5413"
                           yFract="0.78956639"
                           z3="9.61607"
                           zFract="0.43152976"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0159"
                           xFract="0.12553863"
                           y3="0.63806"
                           yFract="0.14226152"
                           z3="5.36819"
                           zFract="0.24911094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30019"
                           xFract="0.12563291"
                           y3="2.87281"
                           yFract="0.64052021"
                           z3="5.50664"
                           zFract="0.24820069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60914"
                           xFract="0.62721937"
                           y3="0.63507"
                           yFract="0.14159487"
                           z3="5.53246"
                           zFract="0.24937837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90838"
                           xFract="0.63022168"
                           y3="2.86966"
                           yFract="0.63981789"
                           z3="5.67715"
                           zFract="0.24871946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14884"
                           xFract="0.27120671"
                           y3="1.29861"
                           yFract="0.2895374"
                           z3="7.54188"
                           zFract="0.34722723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45659"
                           xFract="0.27422719"
                           y3="3.54785"
                           yFract="0.79102677"
                           z3="7.63579"
                           zFract="0.34412504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73379"
                           xFract="0.77021744"
                           y3="1.30523"
                           yFract="0.2910134"
                           z3="7.74848"
                           zFract="0.34949837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04551"
                           xFract="0.77517826"
                           y3="3.54391"
                           yFract="0.79014831"
                           z3="7.84283"
                           zFract="0.34642311"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3889"
                           xFract="0.69990511"
                           y3="1.33796"
                           yFract="0.29831086"
                           z3="10.61491"
                           zFract="0.48558989"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.79098"
                           xFract="0.22112467"
                           y3="1.12661"
                           yFract="0.25118837"
                           z3="10.5795"
                           zFract="0.49176963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30763"
                           xFract="0.8321509"
                           y3="3.48721"
                           yFract="0.77750651"
                           z3="9.66447"
                           zFract="0.43165103"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.54446"
                           xFract="0.67898932"
                           y3="3.5378"
                           yFract="0.78878603"
                           z3="9.61358"
                           zFract="0.43136924"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01673"
                           xFract="0.1256791"
                           y3="0.63824"
                           yFract="0.14230166"
                           z3="5.36952"
                           zFract="0.24917095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30088"
                           xFract="0.1257141"
                           y3="2.87328"
                           yFract="0.640625"
                           z3="5.50563"
                           zFract="0.24815029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61008"
                           xFract="0.62742442"
                           y3="0.63486"
                           yFract="0.14154805"
                           z3="5.53212"
                           zFract="0.24935998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90956"
                           xFract="0.63042982"
                           y3="2.86984"
                           yFract="0.63985802"
                           z3="5.67745"
                           zFract="0.2487299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15093"
                           xFract="0.27165852"
                           y3="1.29818"
                           yFract="0.28944153"
                           z3="7.5413"
                           zFract="0.34719457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45844"
                           xFract="0.27463927"
                           y3="3.54736"
                           yFract="0.79091752"
                           z3="7.63537"
                           zFract="0.34410072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73514"
                           xFract="0.77050065"
                           y3="1.30503"
                           yFract="0.2909688"
                           z3="7.74889"
                           zFract="0.34951414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04771"
                           xFract="0.7756469"
                           y3="3.54352"
                           yFract="0.79006136"
                           z3="7.84312"
                           zFract="0.34643109"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.38984"
                           xFract="0.70014015"
                           y3="1.33748"
                           yFract="0.29820384"
                           z3="10.61383"
                           zFract="0.48553706"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.79197"
                           xFract="0.22149044"
                           y3="1.12504"
                           yFract="0.25083833"
                           z3="10.57941"
                           zFract="0.49176516"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31084"
                           xFract="0.83295696"
                           y3="3.48554"
                           yFract="0.77713417"
                           z3="9.66353"
                           zFract="0.43160024"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.54815"
                           xFract="0.67978711"
                           y3="3.53704"
                           yFract="0.78861658"
                           z3="9.61304"
                           zFract="0.4313344"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01799"
                           xFract="0.12585939"
                           y3="0.63881"
                           yFract="0.14242874"
                           z3="5.3703"
                           zFract="0.24920314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30293"
                           xFract="0.12613042"
                           y3="2.8731"
                           yFract="0.64058487"
                           z3="5.50498"
                           zFract="0.24811403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61183"
                           xFract="0.62780829"
                           y3="0.63445"
                           yFract="0.14145664"
                           z3="5.53169"
                           zFract="0.24933534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91061"
                           xFract="0.63070612"
                           y3="2.86918"
                           yFract="0.63971087"
                           z3="5.67749"
                           zFract="0.24872986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15404"
                           xFract="0.27225867"
                           y3="1.29819"
                           yFract="0.28944376"
                           z3="7.54115"
                           zFract="0.3471785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46081"
                           xFract="0.27523629"
                           y3="3.54611"
                           yFract="0.79063882"
                           z3="7.6348"
                           zFract="0.34406909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73754"
                           xFract="0.77096242"
                           y3="1.30505"
                           yFract="0.29097326"
                           z3="7.74864"
                           zFract="0.3494954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05114"
                           xFract="0.7763611"
                           y3="3.54306"
                           yFract="0.7899588"
                           z3="7.84284"
                           zFract="0.34640876"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.39012"
                           xFract="0.7002587"
                           y3="1.3369"
                           yFract="0.29807452"
                           z3="10.61209"
                           zFract="0.48545518"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.79478"
                           xFract="0.2222858"
                           y3="1.12277"
                           yFract="0.25033221"
                           z3="10.57958"
                           zFract="0.49176885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31717"
                           xFract="0.83448171"
                           y3="3.48283"
                           yFract="0.77652995"
                           z3="9.66264"
                           zFract="0.43154454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.5525"
                           xFract="0.68074249"
                           y3="3.53601"
                           yFract="0.78838693"
                           z3="9.61277"
                           zFract="0.43131084"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01977"
                           xFract="0.12611578"
                           y3="0.6396"
                           yFract="0.14260488"
                           z3="5.3714"
                           zFract="0.24924855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30582"
                           xFract="0.12671802"
                           y3="2.87284"
                           yFract="0.6405269"
                           z3="5.50406"
                           zFract="0.24806274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61431"
                           xFract="0.62835216"
                           y3="0.63387"
                           yFract="0.14132732"
                           z3="5.53109"
                           zFract="0.24930086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91209"
                           xFract="0.63109553"
                           y3="2.86825"
                           yFract="0.63950351"
                           z3="5.67754"
                           zFract="0.2487295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15844"
                           xFract="0.27310598"
                           y3="1.29822"
                           yFract="0.28945045"
                           z3="7.54093"
                           zFract="0.34715539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46417"
                           xFract="0.27608245"
                           y3="3.54434"
                           yFract="0.79024419"
                           z3="7.63399"
                           zFract="0.34402416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74094"
                           xFract="0.77161529"
                           y3="1.30509"
                           yFract="0.29098218"
                           z3="7.74828"
                           zFract="0.34946854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0560"
                           xFract="0.77737287"
                           y3="3.54241"
                           yFract="0.78981387"
                           z3="7.84246"
                           zFract="0.3463779"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.39053"
                           xFract="0.70043015"
                           y3="1.33607"
                           yFract="0.29788947"
                           z3="10.60963"
                           zFract="0.4853394"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.79875"
                           xFract="0.22340983"
                           y3="1.11956"
                           yFract="0.24961651"
                           z3="10.57982"
                           zFract="0.49177408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32613"
                           xFract="0.83663931"
                           y3="3.4790"
                           yFract="0.77567601"
                           z3="9.66139"
                           zFract="0.43146614"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.55866"
                           xFract="0.68209332"
                           y3="3.53457"
                           yFract="0.78806587"
                           z3="9.61238"
                           zFract="0.43127708"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02076"
                           xFract="0.12626719"
                           y3="0.63996"
                           yFract="0.14268515"
                           z3="5.37138"
                           zFract="0.24924415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30754"
                           xFract="0.12710163"
                           y3="2.87238"
                           yFract="0.64042434"
                           z3="5.50397"
                           zFract="0.24805431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61557"
                           xFract="0.62863796"
                           y3="0.63349"
                           yFract="0.1412426"
                           z3="5.53088"
                           zFract="0.24928796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91271"
                           xFract="0.63129092"
                           y3="2.86757"
                           yFract="0.6393519"
                           z3="5.67737"
                           zFract="0.24872083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16056"
                           xFract="0.27350807"
                           y3="1.29829"
                           yFract="0.28946606"
                           z3="7.54105"
                           zFract="0.34715481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46582"
                           xFract="0.27649474"
                           y3="3.5435"
                           yFract="0.7900569"
                           z3="7.63373"
                           zFract="0.34400854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74289"
                           xFract="0.7719834"
                           y3="1.30517"
                           yFract="0.29100002"
                           z3="7.74786"
                           zFract="0.34944298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05837"
                           xFract="0.77785883"
                           y3="3.54216"
                           yFract="0.78975813"
                           z3="7.84206"
                           zFract="0.34635262"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3910"
                           xFract="0.70054878"
                           y3="1.33582"
                           yFract="0.29783373"
                           z3="10.6083"
                           zFract="0.48527575"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.80054"
                           xFract="0.22393692"
                           y3="1.11793"
                           yFract="0.24925309"
                           z3="10.58002"
                           zFract="0.49178106"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32949"
                           xFract="0.83749991"
                           y3="3.4771"
                           yFract="0.77525239"
                           z3="9.66079"
                           zFract="0.43143133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.5630"
                           xFract="0.68302233"
                           y3="3.53376"
                           yFract="0.78788527"
                           z3="9.61245"
                           zFract="0.43126921"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02371"
                           xFract="0.12671646"
                           y3="0.64105"
                           yFract="0.14292817"
                           z3="5.37134"
                           zFract="0.24923193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3127"
                           xFract="0.1282547"
                           y3="2.87098"
                           yFract="0.64011219"
                           z3="5.50369"
                           zFract="0.24802855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61936"
                           xFract="0.62949617"
                           y3="0.63236"
                           yFract="0.14099065"
                           z3="5.53026"
                           zFract="0.24924968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91455"
                           xFract="0.6318721"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.67687"
                           zFract="0.24869533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16692"
                           xFract="0.2747132"
                           y3="1.29851"
                           yFract="0.28951511"
                           z3="7.5414"
                           zFract="0.34715259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4708"
                           xFract="0.2777385"
                           y3="3.54097"
                           yFract="0.78949281"
                           z3="7.63295"
                           zFract="0.34396162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74873"
                           xFract="0.77308912"
                           y3="1.30538"
                           yFract="0.29104684"
                           z3="7.74658"
                           zFract="0.34936543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06546"
                           xFract="0.77931394"
                           y3="3.5414"
                           yFract="0.78958868"
                           z3="7.84085"
                           zFract="0.34627638"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.39239"
                           xFract="0.7009008"
                           y3="1.33507"
                           yFract="0.29766651"
                           z3="10.60429"
                           zFract="0.48508392"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8059"
                           xFract="0.22551737"
                           y3="1.11303"
                           yFract="0.24816058"
                           z3="10.58063"
                           zFract="0.49180254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33958"
                           xFract="0.84008144"
                           y3="3.47142"
                           yFract="0.77398598"
                           z3="9.65898"
                           zFract="0.43132636"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.57605"
                           xFract="0.68581627"
                           y3="3.53132"
                           yFract="0.78734125"
                           z3="9.61265"
                           zFract="0.43124506"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02437"
                           xFract="0.1268174"
                           y3="0.64129"
                           yFract="0.14298168"
                           z3="5.37133"
                           zFract="0.24922915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31384"
                           xFract="0.12850952"
                           y3="2.87067"
                           yFract="0.64004308"
                           z3="5.50363"
                           zFract="0.24802295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6202"
                           xFract="0.62968634"
                           y3="0.63211"
                           yFract="0.14093491"
                           z3="5.53012"
                           zFract="0.24924107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91496"
                           xFract="0.63200134"
                           y3="2.86509"
                           yFract="0.63879896"
                           z3="5.67676"
                           zFract="0.24868972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16833"
                           xFract="0.27498025"
                           y3="1.29856"
                           yFract="0.28952626"
                           z3="7.54147"
                           zFract="0.34715174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4719"
                           xFract="0.27801336"
                           y3="3.54041"
                           yFract="0.78936795"
                           z3="7.63278"
                           zFract="0.34395137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75002"
                           xFract="0.77333296"
                           y3="1.30543"
                           yFract="0.29105799"
                           z3="7.7463"
                           zFract="0.34934842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06703"
                           xFract="0.77963635"
                           y3="3.54123"
                           yFract="0.78955078"
                           z3="7.84059"
                           zFract="0.34625987"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3927"
                           xFract="0.70097962"
                           y3="1.3349"
                           yFract="0.2976286"
                           z3="10.6034"
                           zFract="0.48504135"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.80709"
                           xFract="0.22586849"
                           y3="1.11194"
                           yFract="0.24791756"
                           z3="10.58077"
                           zFract="0.49180753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34182"
                           xFract="0.84065443"
                           y3="3.47016"
                           yFract="0.77370505"
                           z3="9.65858"
                           zFract="0.43130314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.57894"
                           xFract="0.68643496"
                           y3="3.53078"
                           yFract="0.78722085"
                           z3="9.6127"
                           zFract="0.43123998"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02563"
                           xFract="0.12706544"
                           y3="0.64125"
                           yFract="0.14297276"
                           z3="5.37045"
                           zFract="0.24918409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31557"
                           xFract="0.12893394"
                           y3="2.86986"
                           yFract="0.63986248"
                           z3="5.50398"
                           zFract="0.24803581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62134"
                           xFract="0.62998892"
                           y3="0.63137"
                           yFract="0.14076992"
                           z3="5.5301"
                           zFract="0.24923807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9158"
                           xFract="0.63222816"
                           y3="2.86451"
                           yFract="0.63866965"
                           z3="5.67626"
                           zFract="0.24866469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17024"
                           xFract="0.2753806"
                           y3="1.29828"
                           yFract="0.28946383"
                           z3="7.54187"
                           zFract="0.34716556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47389"
                           xFract="0.27841808"
                           y3="3.54023"
                           yFract="0.78932782"
                           z3="7.63288"
                           zFract="0.34395064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75255"
                           xFract="0.77382986"
                           y3="1.30536"
                           yFract="0.29104238"
                           z3="7.74566"
                           zFract="0.34931106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06901"
                           xFract="0.78002247"
                           y3="3.5412"
                           yFract="0.78954409"
                           z3="7.83955"
                           zFract="0.34620518"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.39483"
                           xFract="0.70140473"
                           y3="1.33478"
                           yFract="0.29760185"
                           z3="10.60202"
                           zFract="0.48497034"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.80785"
                           xFract="0.22624421"
                           y3="1.10988"
                           yFract="0.24745826"
                           z3="10.5811"
                           zFract="0.49182434"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3459"
                           xFract="0.84167422"
                           y3="3.46808"
                           yFract="0.7732413"
                           z3="9.65827"
                           zFract="0.43128023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.5829"
                           xFract="0.68728606"
                           y3="3.53001"
                           yFract="0.78704918"
                           z3="9.61318"
                           zFract="0.43125247"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02942"
                           xFract="0.12781259"
                           y3="0.64112"
                           yFract="0.14294378"
                           z3="5.36781"
                           zFract="0.2490489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32075"
                           xFract="0.13020527"
                           y3="2.86743"
                           yFract="0.63932069"
                           z3="5.50502"
                           zFract="0.24807396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62477"
                           xFract="0.6308997"
                           y3="0.62914"
                           yFract="0.14027272"
                           z3="5.53003"
                           zFract="0.2492286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91833"
                           xFract="0.63291386"
                           y3="2.86274"
                           yFract="0.63827501"
                           z3="5.67474"
                           zFract="0.24858868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17598"
                           xFract="0.27658249"
                           y3="1.29745"
                           yFract="0.28927877"
                           z3="7.54306"
                           zFract="0.34720649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47986"
                           xFract="0.27963"
                           y3="3.53971"
                           yFract="0.78921188"
                           z3="7.63318"
                           zFract="0.34394843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76013"
                           xFract="0.77531973"
                           y3="1.30514"
                           yFract="0.29099333"
                           z3="7.74374"
                           zFract="0.34919903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07495"
                           xFract="0.78118306"
                           y3="3.54109"
                           yFract="0.78951957"
                           z3="7.83644"
                           zFract="0.34604158"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.40123"
                           xFract="0.7026798"
                           y3="1.33444"
                           yFract="0.29752604"
                           z3="10.59785"
                           zFract="0.48475582"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.81015"
                           xFract="0.22737745"
                           y3="1.10368"
                           yFract="0.24607591"
                           z3="10.58212"
                           zFract="0.49187615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35816"
                           xFract="0.84473636"
                           y3="3.46185"
                           yFract="0.77185226"
                           z3="9.65734"
                           zFract="0.43121141"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.59478"
                           xFract="0.68984048"
                           y3="3.52769"
                           yFract="0.78653191"
                           z3="9.61464"
                           zFract="0.4312909"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0370"
                           xFract="0.12930468"
                           y3="0.64088"
                           yFract="0.14289027"
                           z3="5.36253"
                           zFract="0.24877848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33111"
                           xFract="0.13274681"
                           y3="2.86258"
                           yFract="0.63823933"
                           z3="5.5071"
                           zFract="0.24815024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63162"
                           xFract="0.63272046"
                           y3="0.62467"
                           yFract="0.1392761"
                           z3="5.52989"
                           zFract="0.2492097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92338"
                           xFract="0.63428111"
                           y3="2.85922"
                           yFract="0.63749019"
                           z3="5.6717"
                           zFract="0.24843665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18747"
                           xFract="0.27898932"
                           y3="1.29578"
                           yFract="0.28890643"
                           z3="7.54544"
                           zFract="0.34728834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49181"
                           xFract="0.28205579"
                           y3="3.53867"
                           yFract="0.78898"
                           z3="7.63379"
                           zFract="0.34394444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77529"
                           xFract="0.77829835"
                           y3="1.30471"
                           yFract="0.29089746"
                           z3="7.7399"
                           zFract="0.34897495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08682"
                           xFract="0.7835012"
                           y3="3.54088"
                           yFract="0.78947275"
                           z3="7.83022"
                           zFract="0.34571441"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41403"
                           xFract="0.70522994"
                           y3="1.33376"
                           yFract="0.29737443"
                           z3="10.58953"
                           zFract="0.48432774"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.81475"
                           xFract="0.22964282"
                           y3="1.09129"
                           yFract="0.24331345"
                           z3="10.58414"
                           zFract="0.49197881"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.38269"
                           xFract="0.85086144"
                           y3="3.4494"
                           yFract="0.76907641"
                           z3="9.65549"
                           zFract="0.43107419"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.61853"
                           xFract="0.69494848"
                           y3="3.52304"
                           yFract="0.78549515"
                           z3="9.61754"
                           zFract="0.43136687"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03499"
                           xFract="0.12890942"
                           y3="0.64094"
                           yFract="0.14290365"
                           z3="5.36393"
                           zFract="0.24885019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32836"
                           xFract="0.13207188"
                           y3="2.86387"
                           yFract="0.63852695"
                           z3="5.50655"
                           zFract="0.24813009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6298"
                           xFract="0.63223643"
                           y3="0.62586"
                           yFract="0.13954142"
                           z3="5.52993"
                           zFract="0.24921485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92204"
                           xFract="0.63391765"
                           y3="2.86016"
                           yFract="0.63769977"
                           z3="5.6725"
                           zFract="0.24847666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18442"
                           xFract="0.27834969"
                           y3="1.29623"
                           yFract="0.28900676"
                           z3="7.54481"
                           zFract="0.34726668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48864"
                           xFract="0.28141184"
                           y3="3.53895"
                           yFract="0.78904243"
                           z3="7.63363"
                           zFract="0.34394558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77127"
                           xFract="0.77750895"
                           y3="1.30482"
                           yFract="0.29092198"
                           z3="7.74092"
                           zFract="0.34903446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08367"
                           xFract="0.78288666"
                           y3="3.54093"
                           yFract="0.78948389"
                           z3="7.83187"
                           zFract="0.34580122"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41063"
                           xFract="0.70455263"
                           y3="1.33394"
                           yFract="0.29741456"
                           z3="10.59174"
                           zFract="0.48444145"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.81353"
                           xFract="0.22904268"
                           y3="1.09457"
                           yFract="0.24404475"
                           z3="10.5836"
                           zFract="0.49195139"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37618"
                           xFract="0.84923636"
                           y3="3.4527"
                           yFract="0.76981218"
                           z3="9.65598"
                           zFract="0.43111057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.61223"
                           xFract="0.69359279"
                           y3="3.52428"
                           yFract="0.78577162"
                           z3="9.61677"
                           zFract="0.43134667"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03825"
                           xFract="0.12977402"
                           y3="0.63883"
                           yFract="0.1424332"
                           z3="5.3625"
                           zFract="0.24877688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33094"
                           xFract="0.1327728"
                           y3="2.86205"
                           yFract="0.63812117"
                           z3="5.50712"
                           zFract="0.24815256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63216"
                           xFract="0.6329448"
                           y3="0.62359"
                           yFract="0.1390353"
                           z3="5.52951"
                           zFract="0.24919203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92544"
                           xFract="0.63462495"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.6712"
                           zFract="0.24840631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18875"
                           xFract="0.27940892"
                           y3="1.29423"
                           yFract="0.28856084"
                           z3="7.54526"
                           zFract="0.34727875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4942"
                           xFract="0.28230683"
                           y3="3.54057"
                           yFract="0.78940363"
                           z3="7.63414"
                           zFract="0.34395088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7773"
                           xFract="0.77876246"
                           y3="1.30403"
                           yFract="0.29074584"
                           z3="7.73965"
                           zFract="0.3489585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08714"
                           xFract="0.78355862"
                           y3="3.54092"
                           yFract="0.78948166"
                           z3="7.83121"
                           zFract="0.3457601"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41515"
                           xFract="0.70535428"
                           y3="1.33459"
                           yFract="0.29755949"
                           z3="10.58833"
                           zFract="0.48426654"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8178"
                           xFract="0.23050902"
                           y3="1.0888"
                           yFract="0.24275828"
                           z3="10.58448"
                           zFract="0.4919902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.38315"
                           xFract="0.85108698"
                           y3="3.44817"
                           yFract="0.76880217"
                           z3="9.65512"
                           zFract="0.43105747"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.62375"
                           xFract="0.69602319"
                           y3="3.52245"
                           yFract="0.7853636"
                           z3="9.61865"
                           zFract="0.43140513"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03826"
                           xFract="0.12977595"
                           y3="0.63883"
                           yFract="0.1424332"
                           z3="5.3625"
                           zFract="0.24877685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33095"
                           xFract="0.13277585"
                           y3="2.86204"
                           yFract="0.63811894"
                           z3="5.50713"
                           zFract="0.24815302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63217"
                           xFract="0.63294673"
                           y3="0.62359"
                           yFract="0.1390353"
                           z3="5.52951"
                           zFract="0.249192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92545"
                           xFract="0.63462688"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.67119"
                           zFract="0.24840581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18877"
                           xFract="0.2794139"
                           y3="1.29422"
                           yFract="0.28855861"
                           z3="7.54526"
                           zFract="0.34727871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49422"
                           xFract="0.28230959"
                           y3="3.54058"
                           yFract="0.78940586"
                           z3="7.63414"
                           zFract="0.3439508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77732"
                           xFract="0.77876633"
                           y3="1.30403"
                           yFract="0.29074584"
                           z3="7.73965"
                           zFract="0.34895844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08715"
                           xFract="0.78356056"
                           y3="3.54092"
                           yFract="0.78948166"
                           z3="7.8312"
                           zFract="0.3457596"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41516"
                           xFract="0.70535622"
                           y3="1.33459"
                           yFract="0.29755949"
                           z3="10.58831"
                           zFract="0.48426557"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.81781"
                           xFract="0.23051318"
                           y3="1.08878"
                           yFract="0.24275382"
                           z3="10.58448"
                           zFract="0.4919902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.38317"
                           xFract="0.85109307"
                           y3="3.44815"
                           yFract="0.76879771"
                           z3="9.65512"
                           zFract="0.43105745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.62379"
                           xFract="0.69603203"
                           y3="3.52244"
                           yFract="0.78536137"
                           z3="9.61866"
                           zFract="0.4314055"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0409"
                           xFract="0.13058177"
                           y3="0.63617"
                           yFract="0.14184013"
                           z3="5.36198"
                           zFract="0.24874916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33224"
                           xFract="0.13316629"
                           y3="2.86077"
                           yFract="0.63783578"
                           z3="5.50754"
                           zFract="0.24817075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6340"
                           xFract="0.63349044"
                           y3="0.62188"
                           yFract="0.13865404"
                           z3="5.52896"
                           zFract="0.24916364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92876"
                           xFract="0.63527791"
                           y3="2.85961"
                           yFract="0.63757714"
                           z3="5.67035"
                           zFract="0.24835682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19231"
                           xFract="0.28031819"
                           y3="1.29224"
                           yFract="0.28811715"
                           z3="7.54528"
                           zFract="0.34727274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49889"
                           xFract="0.28300141"
                           y3="3.54248"
                           yFract="0.78982948"
                           z3="7.63451"
                           zFract="0.3439516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78168"
                           xFract="0.77970254"
                           y3="1.30319"
                           yFract="0.29055856"
                           z3="7.73887"
                           zFract="0.34891048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08954"
                           xFract="0.7840426"
                           y3="3.54074"
                           yFract="0.78944153"
                           z3="7.83164"
                           zFract="0.34577375"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4184"
                           xFract="0.70587154"
                           y3="1.33559"
                           yFract="0.29778245"
                           z3="10.58549"
                           zFract="0.48412159"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82208"
                           xFract="0.231894"
                           y3="1.08378"
                           yFract="0.24163902"
                           z3="10.58483"
                           zFract="0.49200273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39112"
                           xFract="0.85303763"
                           y3="3.44448"
                           yFract="0.76797945"
                           z3="9.65475"
                           zFract="0.43102319"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.62994"
                           xFract="0.69733318"
                           y3="3.52143"
                           yFract="0.78513618"
                           z3="9.62056"
                           zFract="0.43147903"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04146"
                           xFract="0.13075334"
                           y3="0.6356"
                           yFract="0.14171304"
                           z3="5.36187"
                           zFract="0.24874331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33252"
                           xFract="0.13325152"
                           y3="2.86049"
                           yFract="0.63777335"
                           z3="5.50763"
                           zFract="0.24817465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63439"
                           xFract="0.63360693"
                           y3="0.62151"
                           yFract="0.13857154"
                           z3="5.52884"
                           zFract="0.24915748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92947"
                           xFract="0.63541739"
                           y3="2.85959"
                           yFract="0.63757268"
                           z3="5.67017"
                           zFract="0.24834632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19308"
                           xFract="0.28051481"
                           y3="1.29181"
                           yFract="0.28802128"
                           z3="7.54528"
                           zFract="0.34727124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49989"
                           xFract="0.28314921"
                           y3="3.54289"
                           yFract="0.78992089"
                           z3="7.63459"
                           zFract="0.3439518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78261"
                           xFract="0.77990122"
                           y3="1.30302"
                           yFract="0.29052065"
                           z3="7.73871"
                           zFract="0.34890054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09005"
                           xFract="0.78414564"
                           y3="3.5407"
                           yFract="0.78943261"
                           z3="7.83173"
                           zFract="0.34577659"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4191"
                           xFract="0.70598355"
                           y3="1.3358"
                           yFract="0.29782927"
                           z3="10.58488"
                           zFract="0.48409046"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8230"
                           xFract="0.2321907"
                           y3="1.08271"
                           yFract="0.24140045"
                           z3="10.58491"
                           zFract="0.49200564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39282"
                           xFract="0.85345403"
                           y3="3.44369"
                           yFract="0.76780331"
                           z3="9.65467"
                           zFract="0.43101584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63127"
                           xFract="0.69761474"
                           y3="3.52121"
                           yFract="0.78508713"
                           z3="9.62097"
                           zFract="0.43149489"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04259"
                           xFract="0.13109952"
                           y3="0.63445"
                           yFract="0.14145664"
                           z3="5.36165"
                           zFract="0.24873159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33307"
                           xFract="0.13341894"
                           y3="2.85994"
                           yFract="0.63765072"
                           z3="5.50781"
                           zFract="0.24818247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63517"
                           xFract="0.63383881"
                           y3="0.62078"
                           yFract="0.13840878"
                           z3="5.52861"
                           zFract="0.2491456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93089"
                           xFract="0.63569747"
                           y3="2.85954"
                           yFract="0.63756154"
                           z3="5.66981"
                           zFract="0.24832533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1946"
                           xFract="0.28090307"
                           y3="1.29096"
                           yFract="0.28783176"
                           z3="7.54529"
                           zFract="0.34726874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5019"
                           xFract="0.28344673"
                           y3="3.54371"
                           yFract="0.79010372"
                           z3="7.63475"
                           zFract="0.34395217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78448"
                           xFract="0.78030272"
                           y3="1.30266"
                           yFract="0.29044039"
                           z3="7.73838"
                           zFract="0.34888019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09108"
                           xFract="0.78435255"
                           y3="3.54063"
                           yFract="0.78941701"
                           z3="7.83192"
                           zFract="0.34578269"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42049"
                           xFract="0.70620452"
                           y3="1.33623"
                           yFract="0.29792514"
                           z3="10.58366"
                           zFract="0.48402821"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82483"
                           xFract="0.23278328"
                           y3="1.08056"
                           yFract="0.24092109"
                           z3="10.58506"
                           zFract="0.49201102"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39624"
                           xFract="0.85429069"
                           y3="3.44211"
                           yFract="0.76745104"
                           z3="9.65451"
                           zFract="0.43100106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63391"
                           xFract="0.69817288"
                           y3="3.52078"
                           yFract="0.78499126"
                           z3="9.62178"
                           zFract="0.43152618"/>
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                  <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"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04169"
                           xFract="0.13082446"
                           y3="0.63536"
                           yFract="0.14165953"
                           z3="5.36182"
                           zFract="0.24874069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33263"
                           xFract="0.133285"
                           y3="2.86038"
                           yFract="0.63774882"
                           z3="5.50767"
                           zFract="0.2481764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63455"
                           xFract="0.63365342"
                           y3="0.62137"
                           yFract="0.13854033"
                           z3="5.52879"
                           zFract="0.24915489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92976"
                           xFract="0.63547457"
                           y3="2.85958"
                           yFract="0.63757046"
                           z3="5.6701"
                           zFract="0.2483422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19339"
                           xFract="0.28059362"
                           y3="1.29164"
                           yFract="0.28798338"
                           z3="7.54528"
                           zFract="0.34727063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5003"
                           xFract="0.28320959"
                           y3="3.54306"
                           yFract="0.7899588"
                           z3="7.63462"
                           zFract="0.34395175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78299"
                           xFract="0.77998357"
                           y3="1.30294"
                           yFract="0.29050282"
                           z3="7.73864"
                           zFract="0.34889628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09026"
                           xFract="0.78418735"
                           y3="3.54069"
                           yFract="0.78943038"
                           z3="7.83177"
                           zFract="0.34577789"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41938"
                           xFract="0.70602768"
                           y3="1.33589"
                           yFract="0.29784933"
                           z3="10.58463"
                           zFract="0.48407771"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82337"
                           xFract="0.2323111"
                           y3="1.08227"
                           yFract="0.24130235"
                           z3="10.58494"
                           zFract="0.49200672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39352"
                           xFract="0.8536249"
                           y3="3.44337"
                           yFract="0.76773197"
                           z3="9.65463"
                           zFract="0.43101246"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.6318"
                           xFract="0.6977272"
                           y3="3.52112"
                           yFract="0.78506707"
                           z3="9.62113"
                           zFract="0.43150105"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04191"
                           xFract="0.13095917"
                           y3="0.63453"
                           yFract="0.14147448"
                           z3="5.36231"
                           zFract="0.24876454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3325"
                           xFract="0.13327209"
                           y3="2.86027"
                           yFract="0.6377243"
                           z3="5.50779"
                           zFract="0.24818262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63507"
                           xFract="0.63372174"
                           y3="0.62166"
                           yFract="0.13860499"
                           z3="5.52859"
                           zFract="0.24914348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93053"
                           xFract="0.63565453"
                           y3="2.8593"
                           yFract="0.63750803"
                           z3="5.67039"
                           zFract="0.24835412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19426"
                           xFract="0.28076293"
                           y3="1.29163"
                           yFract="0.28798115"
                           z3="7.54481"
                           zFract="0.34724597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50092"
                           xFract="0.28332835"
                           y3="3.54307"
                           yFract="0.78996103"
                           z3="7.63443"
                           zFract="0.34394098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7829"
                           xFract="0.77996728"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.73868"
                           zFract="0.34889844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0908"
                           xFract="0.78433173"
                           y3="3.54033"
                           yFract="0.78935012"
                           z3="7.83298"
                           zFract="0.34583398"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41936"
                           xFract="0.70606269"
                           y3="1.33554"
                           yFract="0.2977713"
                           z3="10.58534"
                           zFract="0.48411183"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82429"
                           xFract="0.23259003"
                           y3="1.08136"
                           yFract="0.24109946"
                           z3="10.58394"
                           zFract="0.49195843"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39465"
                           xFract="0.85388112"
                           y3="3.44303"
                           yFract="0.76765616"
                           z3="9.65462"
                           zFract="0.4310093"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63245"
                           xFract="0.69784398"
                           y3="3.5212"
                           yFract="0.7850849"
                           z3="9.62184"
                           zFract="0.43153252"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04255"
                           xFract="0.13136056"
                           y3="0.63203"
                           yFract="0.14091708"
                           z3="5.36376"
                           zFract="0.24883524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3321"
                           xFract="0.13323252"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.50816"
                           zFract="0.24820179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63661"
                           xFract="0.63392284"
                           y3="0.62253"
                           yFract="0.13879896"
                           z3="5.52798"
                           zFract="0.24910882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9328"
                           xFract="0.63618668"
                           y3="2.85846"
                           yFract="0.63732074"
                           z3="5.67124"
                           zFract="0.24838905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19685"
                           xFract="0.28126476"
                           y3="1.29162"
                           yFract="0.28797892"
                           z3="7.54341"
                           zFract="0.34717251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50277"
                           xFract="0.28368156"
                           y3="3.54311"
                           yFract="0.78996995"
                           z3="7.63386"
                           zFract="0.3439087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78261"
                           xFract="0.77991565"
                           y3="1.30289"
                           yFract="0.29049167"
                           z3="7.7388"
                           zFract="0.348905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09238"
                           xFract="0.78475492"
                           y3="3.53927"
                           yFract="0.78911378"
                           z3="7.83659"
                           zFract="0.3460014"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41928"
                           xFract="0.70616162"
                           y3="1.33451"
                           yFract="0.29754165"
                           z3="10.58746"
                           zFract="0.48421374"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82702"
                           xFract="0.23341991"
                           y3="1.07864"
                           yFract="0.24049301"
                           z3="10.58096"
                           zFract="0.49181459"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39799"
                           xFract="0.85463791"
                           y3="3.44203"
                           yFract="0.7674332"
                           z3="9.65456"
                           zFract="0.4309985"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63438"
                           xFract="0.69819045"
                           y3="3.52144"
                           yFract="0.78513841"
                           z3="9.62393"
                           zFract="0.43162509"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04279"
                           xFract="0.13148803"
                           y3="0.6313"
                           yFract="0.14075432"
                           z3="5.36421"
                           zFract="0.24885698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33196"
                           xFract="0.13321434"
                           y3="2.85985"
                           yFract="0.63763065"
                           z3="5.50834"
                           zFract="0.24821081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63714"
                           xFract="0.6340042"
                           y3="0.62272"
                           yFract="0.13884132"
                           z3="5.52809"
                           zFract="0.24911216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93364"
                           xFract="0.6363835"
                           y3="2.85815"
                           yFract="0.63725162"
                           z3="5.67182"
                           zFract="0.24841449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19764"
                           xFract="0.28140861"
                           y3="1.2917"
                           yFract="0.28799675"
                           z3="7.54293"
                           zFract="0.34714746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5033"
                           xFract="0.28381068"
                           y3="3.54287"
                           yFract="0.78991643"
                           z3="7.63386"
                           zFract="0.34390757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78246"
                           xFract="0.77988887"
                           y3="1.30287"
                           yFract="0.29048721"
                           z3="7.73902"
                           zFract="0.34891584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09299"
                           xFract="0.78492172"
                           y3="3.53883"
                           yFract="0.78901568"
                           z3="7.83784"
                           zFract="0.34605931"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41978"
                           xFract="0.70632936"
                           y3="1.33387"
                           yFract="0.29739895"
                           z3="10.58829"
                           zFract="0.4842525"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82701"
                           xFract="0.23349016"
                           y3="1.07799"
                           yFract="0.24034808"
                           z3="10.57915"
                           zFract="0.49173037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39759"
                           xFract="0.85457501"
                           y3="3.4419"
                           yFract="0.76740422"
                           z3="9.65467"
                           zFract="0.43100506"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.6364"
                           xFract="0.6985843"
                           y3="3.52141"
                           yFract="0.78513172"
                           z3="9.62498"
                           zFract="0.43166882"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04278"
                           xFract="0.13148499"
                           y3="0.63131"
                           yFract="0.14075655"
                           z3="5.3642"
                           zFract="0.24885652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33197"
                           xFract="0.13321627"
                           y3="2.85985"
                           yFract="0.63763065"
                           z3="5.50833"
                           zFract="0.24821031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63713"
                           xFract="0.63400338"
                           y3="0.62271"
                           yFract="0.13883909"
                           z3="5.52809"
                           zFract="0.2491122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93362"
                           xFract="0.63637853"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.67181"
                           zFract="0.24841406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19762"
                           xFract="0.28140585"
                           y3="1.29169"
                           yFract="0.28799452"
                           z3="7.54294"
                           zFract="0.34714801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50329"
                           xFract="0.28380764"
                           y3="3.54288"
                           yFract="0.78991866"
                           z3="7.63386"
                           zFract="0.34390759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78247"
                           xFract="0.77989081"
                           y3="1.30287"
                           yFract="0.29048721"
                           z3="7.73901"
                           zFract="0.34891534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09297"
                           xFract="0.78491674"
                           y3="3.53884"
                           yFract="0.78901791"
                           z3="7.83781"
                           zFract="0.34605794"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.41977"
                           xFract="0.70632632"
                           y3="1.33388"
                           yFract="0.29740118"
                           z3="10.58827"
                           zFract="0.48425157"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82701"
                           xFract="0.23348794"
                           y3="1.07801"
                           yFract="0.24035254"
                           z3="10.57919"
                           zFract="0.49173222"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3976"
                           xFract="0.85457695"
                           y3="3.4419"
                           yFract="0.76740422"
                           z3="9.65467"
                           zFract="0.43100503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63635"
                           xFract="0.69857464"
                           y3="3.52141"
                           yFract="0.78513172"
                           z3="9.62495"
                           zFract="0.43166755"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04299"
                           xFract="0.13156446"
                           y3="0.63096"
                           yFract="0.14067851"
                           z3="5.36438"
                           zFract="0.24886499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33193"
                           xFract="0.1332152"
                           y3="2.85979"
                           yFract="0.63761728"
                           z3="5.50848"
                           zFract="0.2482176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63744"
                           xFract="0.63406776"
                           y3="0.62267"
                           yFract="0.13883018"
                           z3="5.52842"
                           zFract="0.24912693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93417"
                           xFract="0.63650596"
                           y3="2.85797"
                           yFract="0.63721149"
                           z3="5.67237"
                           zFract="0.24843919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19801"
                           xFract="0.28147792"
                           y3="1.29172"
                           yFract="0.28800121"
                           z3="7.54264"
                           zFract="0.34713269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50359"
                           xFract="0.28390673"
                           y3="3.54251"
                           yFract="0.78983617"
                           z3="7.63406"
                           zFract="0.34391677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78244"
                           xFract="0.77989389"
                           y3="1.30279"
                           yFract="0.29046937"
                           z3="7.73933"
                           zFract="0.34893065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09336"
                           xFract="0.78502768"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="7.83834"
                           zFract="0.34608234"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42055"
                           xFract="0.70652043"
                           y3="1.33349"
                           yFract="0.29731423"
                           z3="10.58873"
                           zFract="0.48427166"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82652"
                           xFract="0.23341431"
                           y3="1.07782"
                           yFract="0.24031018"
                           z3="10.57758"
                           zFract="0.49165804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39827"
                           xFract="0.85472647"
                           y3="3.44172"
                           yFract="0.76736408"
                           z3="9.6551"
                           zFract="0.43102367"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63663"
                           xFract="0.69861988"
                           y3="3.52149"
                           yFract="0.78514956"
                           z3="9.62594"
                           zFract="0.43171329"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0433"
                           xFract="0.13168436"
                           y3="0.63042"
                           yFract="0.14055811"
                           z3="5.36465"
                           zFract="0.24887772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33187"
                           xFract="0.13321249"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.5087"
                           zFract="0.24822828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63793"
                           xFract="0.63417026"
                           y3="0.6226"
                           yFract="0.13881457"
                           z3="5.52893"
                           zFract="0.24914968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93501"
                           xFract="0.63670167"
                           y3="2.85767"
                           yFract="0.6371446"
                           z3="5.67322"
                           zFract="0.24847734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1986"
                           xFract="0.28158754"
                           y3="1.29176"
                           yFract="0.28801013"
                           z3="7.54218"
                           zFract="0.34710923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50404"
                           xFract="0.28405592"
                           y3="3.54195"
                           yFract="0.78971131"
                           z3="7.63436"
                           zFract="0.34393055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78239"
                           xFract="0.77989644"
                           y3="1.30268"
                           yFract="0.29044485"
                           z3="7.73983"
                           zFract="0.34895455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09395"
                           xFract="0.78519616"
                           y3="3.53803"
                           yFract="0.78883731"
                           z3="7.83915"
                           zFract="0.34611965"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42175"
                           xFract="0.70681795"
                           y3="1.3329"
                           yFract="0.29718268"
                           z3="10.58943"
                           zFract="0.48430218"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82577"
                           xFract="0.23330153"
                           y3="1.07753"
                           yFract="0.24024552"
                           z3="10.57512"
                           zFract="0.4915447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39929"
                           xFract="0.85495365"
                           y3="3.44145"
                           yFract="0.76730388"
                           z3="9.65575"
                           zFract="0.43105183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63706"
                           xFract="0.69868969"
                           y3="3.52161"
                           yFract="0.78517632"
                           z3="9.62745"
                           zFract="0.43178304"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04393"
                           xFract="0.13192611"
                           y3="0.62934"
                           yFract="0.14031732"
                           z3="5.36521"
                           zFract="0.24890411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33177"
                           xFract="0.13321203"
                           y3="2.85954"
                           yFract="0.63756154"
                           z3="5.50913"
                           zFract="0.24824913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6389"
                           xFract="0.63437223"
                           y3="0.62247"
                           yFract="0.13878558"
                           z3="5.52995"
                           zFract="0.24919519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93669"
                           xFract="0.6370931"
                           y3="2.85707"
                           yFract="0.63701083"
                           z3="5.67494"
                           zFract="0.2485546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19979"
                           xFract="0.28180872"
                           y3="1.29184"
                           yFract="0.28802797"
                           z3="7.54127"
                           zFract="0.34706276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50494"
                           xFract="0.28435431"
                           y3="3.54083"
                           yFract="0.7894616"
                           z3="7.63496"
                           zFract="0.34395811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78229"
                           xFract="0.77990266"
                           y3="1.30245"
                           yFract="0.29039357"
                           z3="7.74081"
                           zFract="0.34900143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09513"
                           xFract="0.78553313"
                           y3="3.53705"
                           yFract="0.78861881"
                           z3="7.84078"
                           zFract="0.34619473"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42414"
                           xFract="0.70741328"
                           y3="1.3317"
                           yFract="0.29691513"
                           z3="10.59084"
                           zFract="0.48436377"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82428"
                           xFract="0.23307677"
                           y3="1.07696"
                           yFract="0.24011844"
                           z3="10.57019"
                           zFract="0.4913175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40134"
                           xFract="0.85541106"
                           y3="3.4409"
                           yFract="0.76718126"
                           z3="9.65706"
                           zFract="0.4311086"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63791"
                           xFract="0.69882625"
                           y3="3.52186"
                           yFract="0.78523206"
                           z3="9.63048"
                           zFract="0.43192304"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04341"
                           xFract="0.13172673"
                           y3="0.63023"
                           yFract="0.14051575"
                           z3="5.36475"
                           zFract="0.24888244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33186"
                           xFract="0.13321388"
                           y3="2.85968"
                           yFract="0.63759275"
                           z3="5.50877"
                           zFract="0.24823166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6381"
                           xFract="0.63420535"
                           y3="0.62258"
                           yFract="0.13881011"
                           z3="5.52911"
                           zFract="0.24915771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93531"
                           xFract="0.63677189"
                           y3="2.85756"
                           yFract="0.63712008"
                           z3="5.67353"
                           zFract="0.24849128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19881"
                           xFract="0.28162703"
                           y3="1.29177"
                           yFract="0.28801236"
                           z3="7.54202"
                           zFract="0.34710106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5042"
                           xFract="0.28410907"
                           y3="3.54175"
                           yFract="0.78966672"
                           z3="7.63446"
                           zFract="0.34393514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78237"
                           xFract="0.77989702"
                           y3="1.30264"
                           yFract="0.29043593"
                           z3="7.7400"
                           zFract="0.34896269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09416"
                           xFract="0.78525564"
                           y3="3.53786"
                           yFract="0.78879941"
                           z3="7.83944"
                           zFract="0.346133"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42217"
                           xFract="0.70692358"
                           y3="1.33268"
                           yFract="0.29713363"
                           z3="10.58968"
                           zFract="0.48431313"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82551"
                           xFract="0.23326237"
                           y3="1.07743"
                           yFract="0.24022323"
                           z3="10.57424"
                           zFract="0.49150413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39965"
                           xFract="0.85503435"
                           y3="3.44135"
                           yFract="0.76728159"
                           z3="9.65598"
                           zFract="0.4310618"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63721"
                           xFract="0.69871313"
                           y3="3.52166"
                           yFract="0.78518746"
                           z3="9.62799"
                           zFract="0.43180799"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04366"
                           xFract="0.13182171"
                           y3="0.62981"
                           yFract="0.14042211"
                           z3="5.36497"
                           zFract="0.24889279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33181"
                           xFract="0.13321199"
                           y3="2.85961"
                           yFract="0.63757714"
                           z3="5.50894"
                           zFract="0.24823993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63848"
                           xFract="0.63428548"
                           y3="0.62252"
                           yFract="0.13879673"
                           z3="5.52951"
                           zFract="0.24917558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93596"
                           xFract="0.6369231"
                           y3="2.85733"
                           yFract="0.6370688"
                           z3="5.6742"
                           zFract="0.24852138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19928"
                           xFract="0.28171456"
                           y3="1.2918"
                           yFract="0.28801905"
                           z3="7.54167"
                           zFract="0.34708315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28422449"
                           y3="3.54132"
                           yFract="0.78957085"
                           z3="7.6347"
                           zFract="0.34394616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78233"
                           xFract="0.77989928"
                           y3="1.30255"
                           yFract="0.29041586"
                           z3="7.74038"
                           zFract="0.34898087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09462"
                           xFract="0.78538789"
                           y3="3.53747"
                           yFract="0.78871245"
                           z3="7.84007"
                           zFract="0.34616203"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4231"
                           xFract="0.70715447"
                           y3="1.33222"
                           yFract="0.29703107"
                           z3="10.59023"
                           zFract="0.48433714"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82493"
                           xFract="0.23317467"
                           y3="1.07721"
                           yFract="0.24017418"
                           z3="10.57233"
                           zFract="0.49141611"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40045"
                           xFract="0.85521234"
                           y3="3.44114"
                           yFract="0.76723477"
                           z3="9.65649"
                           zFract="0.43108389"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63754"
                           xFract="0.69876694"
                           y3="3.52175"
                           yFract="0.78520753"
                           z3="9.62916"
                           zFract="0.43186205"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04347"
                           xFract="0.13174944"
                           y3="0.63013"
                           yFract="0.14049345"
                           z3="5.3648"
                           zFract="0.24888479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33185"
                           xFract="0.13321417"
                           y3="2.85966"
                           yFract="0.63758829"
                           z3="5.50881"
                           zFract="0.24823361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63819"
                           xFract="0.63422497"
                           y3="0.62256"
                           yFract="0.13880565"
                           z3="5.52921"
                           zFract="0.2491622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.63680644"
                           y3="2.85751"
                           yFract="0.63710893"
                           z3="5.67369"
                           zFract="0.24849847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19893"
                           xFract="0.28164912"
                           y3="1.29178"
                           yFract="0.28801459"
                           z3="7.54193"
                           zFract="0.34709646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50428"
                           xFract="0.28413564"
                           y3="3.54165"
                           yFract="0.78964442"
                           z3="7.63452"
                           zFract="0.3439379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78236"
                           xFract="0.77989731"
                           y3="1.30262"
                           yFract="0.29043147"
                           z3="7.74009"
                           zFract="0.348967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09427"
                           xFract="0.78528802"
                           y3="3.53776"
                           yFract="0.78877711"
                           z3="7.83959"
                           zFract="0.34613992"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42239"
                           xFract="0.70697833"
                           y3="1.33257"
                           yFract="0.29710911"
                           z3="10.58982"
                           zFract="0.48431928"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82537"
                           xFract="0.23324085"
                           y3="1.07738"
                           yFract="0.24021208"
                           z3="10.57378"
                           zFract="0.49148293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39985"
                           xFract="0.85507857"
                           y3="3.4413"
                           yFract="0.76727044"
                           z3="9.65611"
                           zFract="0.43106744"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63729"
                           xFract="0.69872638"
                           y3="3.52168"
                           yFract="0.78519192"
                           z3="9.62827"
                           zFract="0.43182092"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04378"
                           xFract="0.13183825"
                           y3="0.62987"
                           yFract="0.14043548"
                           z3="5.36483"
                           zFract="0.24888574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33207"
                           xFract="0.13326559"
                           y3="2.85958"
                           yFract="0.63757046"
                           z3="5.50892"
                           zFract="0.24823829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63851"
                           xFract="0.63430683"
                           y3="0.62238"
                           yFract="0.13876552"
                           z3="5.52968"
                           zFract="0.24918374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93586"
                           xFract="0.63690488"
                           y3="2.85732"
                           yFract="0.63706657"
                           z3="5.67421"
                           zFract="0.24852215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19903"
                           xFract="0.28168733"
                           y3="1.29161"
                           yFract="0.28797669"
                           z3="7.54185"
                           zFract="0.34709268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50458"
                           xFract="0.28423917"
                           y3="3.54124"
                           yFract="0.78955301"
                           z3="7.63494"
                           zFract="0.34395752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78261"
                           xFract="0.77997452"
                           y3="1.30236"
                           yFract="0.2903735"
                           z3="7.74057"
                           zFract="0.34898934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09462"
                           xFract="0.78538345"
                           y3="3.53751"
                           yFract="0.78872137"
                           z3="7.84003"
                           zFract="0.34616007"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42283"
                           xFract="0.70709227"
                           y3="1.33231"
                           yFract="0.29705114"
                           z3="10.5904"
                           zFract="0.48434579"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82564"
                           xFract="0.2333608"
                           y3="1.07677"
                           yFract="0.24007607"
                           z3="10.57143"
                           zFract="0.49137236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40008"
                           xFract="0.85513637"
                           y3="3.44118"
                           yFract="0.76724369"
                           z3="9.65685"
                           zFract="0.43110186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63808"
                           xFract="0.69887245"
                           y3="3.52174"
                           yFract="0.7852053"
                           z3="9.62958"
                           zFract="0.43188031"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04395"
                           xFract="0.13188777"
                           y3="0.62972"
                           yFract="0.14040204"
                           z3="5.36484"
                           zFract="0.24888598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33219"
                           xFract="0.13329323"
                           y3="2.85954"
                           yFract="0.63756154"
                           z3="5.50898"
                           zFract="0.24824084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63868"
                           xFract="0.6343508"
                           y3="0.62228"
                           yFract="0.13874322"
                           z3="5.52994"
                           zFract="0.24919567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93608"
                           xFract="0.63695851"
                           y3="2.85722"
                           yFract="0.63704427"
                           z3="5.6745"
                           zFract="0.24853536"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19909"
                           xFract="0.28170893"
                           y3="1.29152"
                           yFract="0.28795662"
                           z3="7.5418"
                           zFract="0.3470903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50475"
                           xFract="0.28429647"
                           y3="3.54102"
                           yFract="0.78950396"
                           z3="7.63517"
                           zFract="0.34396825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78275"
                           xFract="0.78001713"
                           y3="1.30222"
                           yFract="0.29034229"
                           z3="7.74082"
                           zFract="0.34900096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0948"
                           xFract="0.78543268"
                           y3="3.53738"
                           yFract="0.78869239"
                           z3="7.84028"
                           zFract="0.34617156"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42307"
                           xFract="0.70715422"
                           y3="1.33217"
                           yFract="0.29701992"
                           z3="10.59071"
                           zFract="0.48435995"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82579"
                           xFract="0.23342756"
                           y3="1.07643"
                           yFract="0.24000027"
                           z3="10.57015"
                           zFract="0.49131215"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.4002"
                           xFract="0.85516734"
                           y3="3.44111"
                           yFract="0.76722808"
                           z3="9.65725"
                           zFract="0.43112049"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63851"
                           xFract="0.69895225"
                           y3="3.52177"
                           yFract="0.78521199"
                           z3="9.63029"
                           zFract="0.4319125"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13190928"
                           y3="0.62977"
                           yFract="0.14041319"
                           z3="5.36467"
                           zFract="0.24887747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33256"
                           xFract="0.13337476"
                           y3="2.85945"
                           yFract="0.63754147"
                           z3="5.50893"
                           zFract="0.24823757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63875"
                           xFract="0.63438543"
                           y3="0.62209"
                           yFract="0.13870086"
                           z3="5.52998"
                           zFract="0.24919768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93592"
                           xFract="0.63693313"
                           y3="2.85717"
                           yFract="0.63703312"
                           z3="5.6744"
                           zFract="0.24853119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19881"
                           xFract="0.28168811"
                           y3="1.29122"
                           yFract="0.28788973"
                           z3="7.54211"
                           zFract="0.34710622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5048"
                           xFract="0.28431725"
                           y3="3.54092"
                           yFract="0.78948166"
                           z3="7.6354"
                           zFract="0.34397911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78308"
                           xFract="0.7801087"
                           y3="1.30197"
                           yFract="0.29028655"
                           z3="7.74091"
                           zFract="0.34900467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.78543128"
                           y3="3.53741"
                           yFract="0.78869908"
                           z3="7.84014"
                           zFract="0.34616488"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42265"
                           xFract="0.70705858"
                           y3="1.3323"
                           yFract="0.29704891"
                           z3="10.59094"
                           zFract="0.48437179"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82684"
                           xFract="0.23366165"
                           y3="1.07615"
                           yFract="0.23993784"
                           z3="10.56969"
                           zFract="0.4912879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40052"
                           xFract="0.85523476"
                           y3="3.44106"
                           yFract="0.76721693"
                           z3="9.65773"
                           zFract="0.43114229"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63845"
                           xFract="0.69893842"
                           y3="3.52179"
                           yFract="0.78521645"
                           z3="9.63072"
                           zFract="0.43193291"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0444"
                           xFract="0.13195811"
                           y3="0.62987"
                           yFract="0.14043548"
                           z3="5.36429"
                           zFract="0.2488585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33339"
                           xFract="0.13355521"
                           y3="2.85927"
                           yFract="0.63750134"
                           z3="5.50882"
                           zFract="0.24823029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63889"
                           xFract="0.63445803"
                           y3="0.62168"
                           yFract="0.13860945"
                           z3="5.53008"
                           zFract="0.24920267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93556"
                           xFract="0.63687464"
                           y3="2.85707"
                           yFract="0.63701083"
                           z3="5.67419"
                           zFract="0.24852249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19821"
                           xFract="0.28164653"
                           y3="1.29055"
                           yFract="0.28774035"
                           z3="7.54279"
                           zFract="0.34714114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50491"
                           xFract="0.28436295"
                           y3="3.5407"
                           yFract="0.78943261"
                           z3="7.63593"
                           zFract="0.34400415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78382"
                           xFract="0.78031284"
                           y3="1.30142"
                           yFract="0.29016392"
                           z3="7.74109"
                           zFract="0.34901194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.7854224"
                           y3="3.53749"
                           yFract="0.78871691"
                           z3="7.83984"
                           zFract="0.3461506"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42171"
                           xFract="0.70684242"
                           y3="1.33261"
                           yFract="0.29711803"
                           z3="10.59145"
                           zFract="0.48439803"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82917"
                           xFract="0.23418097"
                           y3="1.07553"
                           yFract="0.2397996"
                           z3="10.56868"
                           zFract="0.49123459"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40121"
                           xFract="0.85538148"
                           y3="3.44094"
                           yFract="0.76719018"
                           z3="9.65879"
                           zFract="0.43119047"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63833"
                           xFract="0.69890856"
                           y3="3.52185"
                           yFract="0.78522983"
                           z3="9.63167"
                           zFract="0.43197795"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04432"
                           xFract="0.13194598"
                           y3="0.62984"
                           yFract="0.1404288"
                           z3="5.36439"
                           zFract="0.24886349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33316"
                           xFract="0.13350519"
                           y3="2.85932"
                           yFract="0.63751249"
                           z3="5.50885"
                           zFract="0.24823228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63885"
                           xFract="0.63443808"
                           y3="0.62179"
                           yFract="0.13863397"
                           z3="5.53006"
                           zFract="0.24920166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93566"
                           xFract="0.63689064"
                           y3="2.8571"
                           yFract="0.63701752"
                           z3="5.67425"
                           zFract="0.24852499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19837"
                           xFract="0.28165747"
                           y3="1.29073"
                           yFract="0.28778048"
                           z3="7.54261"
                           zFract="0.34713189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50488"
                           xFract="0.28435048"
                           y3="3.54076"
                           yFract="0.78944599"
                           z3="7.63579"
                           zFract="0.34399754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78362"
                           xFract="0.78025752"
                           y3="1.30157"
                           yFract="0.29019736"
                           z3="7.74104"
                           zFract="0.34900991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.78542462"
                           y3="3.53747"
                           yFract="0.78871245"
                           z3="7.83992"
                           zFract="0.3461544"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42196"
                           xFract="0.70689964"
                           y3="1.33253"
                           yFract="0.29710019"
                           z3="10.59132"
                           zFract="0.48439131"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82855"
                           xFract="0.23404222"
                           y3="1.0757"
                           yFract="0.23983751"
                           z3="10.56895"
                           zFract="0.49124882"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40103"
                           xFract="0.85534335"
                           y3="3.44097"
                           yFract="0.76719686"
                           z3="9.6585"
                           zFract="0.43117727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63836"
                           xFract="0.69891658"
                           y3="3.52183"
                           yFract="0.78522537"
                           z3="9.63142"
                           zFract="0.43196611"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04444"
                           xFract="0.1319614"
                           y3="0.62991"
                           yFract="0.1404444"
                           z3="5.36426"
                           zFract="0.2488569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33348"
                           xFract="0.13357928"
                           y3="2.85921"
                           yFract="0.63748796"
                           z3="5.50884"
                           zFract="0.24823107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63887"
                           xFract="0.63446305"
                           y3="0.6216"
                           yFract="0.13859161"
                           z3="5.53006"
                           zFract="0.24920192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93549"
                           xFract="0.63686444"
                           y3="2.85704"
                           yFract="0.63700414"
                           z3="5.67412"
                           zFract="0.24851945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19811"
                           xFract="0.2816383"
                           y3="1.29045"
                           yFract="0.28771805"
                           z3="7.54293"
                           zFract="0.34714819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50489"
                           xFract="0.28436907"
                           y3="3.54061"
                           yFract="0.78941255"
                           z3="7.63598"
                           zFract="0.34400672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7839"
                           xFract="0.78033719"
                           y3="1.30134"
                           yFract="0.29014608"
                           z3="7.74105"
                           zFract="0.34900995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09479"
                           xFract="0.78541964"
                           y3="3.53748"
                           yFract="0.78871468"
                           z3="7.83982"
                           zFract="0.34614973"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42199"
                           xFract="0.70687545"
                           y3="1.3328"
                           yFract="0.29716039"
                           z3="10.59162"
                           zFract="0.48440492"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8293"
                           xFract="0.23422165"
                           y3="1.07539"
                           yFract="0.23976839"
                           z3="10.56865"
                           zFract="0.49123303"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40071"
                           xFract="0.85528038"
                           y3="3.44098"
                           yFract="0.76719909"
                           z3="9.65891"
                           zFract="0.43119751"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.6389"
                           xFract="0.69902875"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="9.63177"
                           zFract="0.43198117"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04449"
                           xFract="0.13196774"
                           y3="0.62994"
                           yFract="0.14045109"
                           z3="5.36421"
                           zFract="0.24885435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33362"
                           xFract="0.13361078"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.50883"
                           zFract="0.24823026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63889"
                           xFract="0.6344758"
                           y3="0.62152"
                           yFract="0.13857377"
                           z3="5.53006"
                           zFract="0.249202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93542"
                           xFract="0.63685313"
                           y3="2.85702"
                           yFract="0.63699968"
                           z3="5.67406"
                           zFract="0.24851685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1980"
                           xFract="0.28162925"
                           y3="1.29034"
                           yFract="0.28769353"
                           z3="7.54307"
                           zFract="0.3471553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5049"
                           xFract="0.28437767"
                           y3="3.54055"
                           yFract="0.78939917"
                           z3="7.63606"
                           zFract="0.34401056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78402"
                           xFract="0.7803715"
                           y3="1.30124"
                           yFract="0.29012379"
                           z3="7.74106"
                           zFract="0.34901025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09478"
                           xFract="0.7854166"
                           y3="3.53749"
                           yFract="0.78871691"
                           z3="7.83977"
                           zFract="0.34614739"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42201"
                           xFract="0.70686599"
                           y3="1.33292"
                           yFract="0.29718714"
                           z3="10.59175"
                           zFract="0.48441079"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.82963"
                           xFract="0.23429989"
                           y3="1.07526"
                           yFract="0.2397394"
                           z3="10.56852"
                           zFract="0.49122617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40057"
                           xFract="0.8552522"
                           y3="3.44099"
                           yFract="0.76720132"
                           z3="9.65908"
                           zFract="0.43120591"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63913"
                           xFract="0.69907544"
                           y3="3.52174"
                           yFract="0.7852053"
                           z3="9.63193"
                           zFract="0.43198808"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04457"
                           xFract="0.13197765"
                           y3="0.62999"
                           yFract="0.14046224"
                           z3="5.36417"
                           zFract="0.24885215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33379"
                           xFract="0.13365587"
                           y3="2.85906"
                           yFract="0.63745452"
                           z3="5.50887"
                           zFract="0.24823184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63888"
                           xFract="0.63449164"
                           y3="0.62136"
                           yFract="0.1385381"
                           z3="5.53006"
                           zFract="0.24920229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93532"
                           xFract="0.63684157"
                           y3="2.85695"
                           yFract="0.63698407"
                           z3="5.67396"
                           zFract="0.24851254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19788"
                           xFract="0.28162493"
                           y3="1.29017"
                           yFract="0.28765563"
                           z3="7.54334"
                           zFract="0.34716866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50488"
                           xFract="0.2843938"
                           y3="3.54037"
                           yFract="0.78935904"
                           z3="7.63615"
                           zFract="0.34401516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78416"
                           xFract="0.78041634"
                           y3="1.30108"
                           yFract="0.29008811"
                           z3="7.7410"
                           zFract="0.34900728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09476"
                           xFract="0.78541829"
                           y3="3.53744"
                           yFract="0.78870576"
                           z3="7.83967"
                           zFract="0.34614281"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42257"
                           xFract="0.7069365"
                           y3="1.33326"
                           yFract="0.29726295"
                           z3="10.59212"
                           zFract="0.48442605"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8298"
                           xFract="0.23435274"
                           y3="1.07508"
                           yFract="0.23969927"
                           z3="10.56831"
                           zFract="0.49121608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40062"
                           xFract="0.8552652"
                           y3="3.44096"
                           yFract="0.76719463"
                           z3="9.6594"
                           zFract="0.43122091"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63924"
                           xFract="0.69910337"
                           y3="3.52168"
                           yFract="0.78519192"
                           z3="9.63217"
                           zFract="0.43199918"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04469"
                           xFract="0.13199196"
                           y3="0.63007"
                           yFract="0.14048008"
                           z3="5.36412"
                           zFract="0.24884931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33406"
                           xFract="0.13372695"
                           y3="2.85889"
                           yFract="0.63741661"
                           z3="5.50893"
                           zFract="0.24823417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63888"
                           xFract="0.63452052"
                           y3="0.6211"
                           yFract="0.13848013"
                           z3="5.53004"
                           zFract="0.24920178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93517"
                           xFract="0.63682479"
                           y3="2.85684"
                           yFract="0.63695955"
                           z3="5.67379"
                           zFract="0.24850514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19768"
                           xFract="0.28161736"
                           y3="1.28989"
                           yFract="0.2875932"
                           z3="7.54377"
                           zFract="0.34718997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50485"
                           xFract="0.2844202"
                           y3="3.54008"
                           yFract="0.78929438"
                           z3="7.63629"
                           zFract="0.34402234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78439"
                           xFract="0.78049079"
                           y3="1.30081"
                           yFract="0.29002791"
                           z3="7.74091"
                           zFract="0.34900282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09474"
                           xFract="0.78542219"
                           y3="3.53737"
                           yFract="0.78869016"
                           z3="7.83951"
                           zFract="0.34613544"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42346"
                           xFract="0.70704748"
                           y3="1.33381"
                           yFract="0.29738558"
                           z3="10.59271"
                           zFract="0.48445038"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83006"
                           xFract="0.23443522"
                           y3="1.07479"
                           yFract="0.23963461"
                           z3="10.56797"
                           zFract="0.49119978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40071"
                           xFract="0.85528704"
                           y3="3.44092"
                           yFract="0.76718572"
                           z3="9.65991"
                           zFract="0.43124476"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63942"
                           xFract="0.69914706"
                           y3="3.5216"
                           yFract="0.78517409"
                           z3="9.63255"
                           zFract="0.43201671"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04494"
                           xFract="0.13202141"
                           y3="0.63024"
                           yFract="0.14051798"
                           z3="5.36402"
                           zFract="0.24884359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33461"
                           xFract="0.13387215"
                           y3="2.85854"
                           yFract="0.63733858"
                           z3="5.50906"
                           zFract="0.2482393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63887"
                           xFract="0.63457523"
                           y3="0.62059"
                           yFract="0.13836642"
                           z3="5.53001"
                           zFract="0.24920125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93486"
                           xFract="0.63678818"
                           y3="2.85663"
                           yFract="0.63691272"
                           z3="5.67345"
                           zFract="0.24849036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19729"
                           xFract="0.28160305"
                           y3="1.28934"
                           yFract="0.28747057"
                           z3="7.54463"
                           zFract="0.34723257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5048"
                           xFract="0.28447384"
                           y3="3.53951"
                           yFract="0.78916729"
                           z3="7.63658"
                           zFract="0.3440371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78484"
                           xFract="0.78063554"
                           y3="1.30029"
                           yFract="0.28991198"
                           z3="7.74073"
                           zFract="0.34899391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09469"
                           xFract="0.78542808"
                           y3="3.53723"
                           yFract="0.78865894"
                           z3="7.83919"
                           zFract="0.34612073"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42525"
                           xFract="0.70727026"
                           y3="1.33492"
                           yFract="0.29763306"
                           z3="10.5939"
                           zFract="0.48449947"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83059"
                           xFract="0.2346021"
                           y3="1.07421"
                           yFract="0.2395053"
                           z3="10.5673"
                           zFract="0.49116763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40088"
                           xFract="0.8553299"
                           y3="3.44083"
                           yFract="0.76716565"
                           z3="9.66092"
                           zFract="0.43129204"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63979"
                           xFract="0.69923747"
                           y3="3.52143"
                           yFract="0.78513618"
                           z3="9.63332"
                           zFract="0.43205223"/>
                  </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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a10 a11" 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="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04501"
                           xFract="0.13203162"
                           y3="0.63027"
                           yFract="0.14052467"
                           z3="5.36409"
                           zFract="0.24884664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33468"
                           xFract="0.13390123"
                           y3="2.8584"
                           yFract="0.63730736"
                           z3="5.50916"
                           zFract="0.24824405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63886"
                           xFract="0.63459106"
                           y3="0.62043"
                           yFract="0.13833075"
                           z3="5.53003"
                           zFract="0.24920249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93485"
                           xFract="0.63679735"
                           y3="2.85653"
                           yFract="0.63689043"
                           z3="5.6734"
                           zFract="0.2484882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19731"
                           xFract="0.28162913"
                           y3="1.28914"
                           yFract="0.28742598"
                           z3="7.54491"
                           zFract="0.34724605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50479"
                           xFract="0.28450301"
                           y3="3.53923"
                           yFract="0.78910486"
                           z3="7.63661"
                           zFract="0.34403902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7849"
                           xFract="0.78066491"
                           y3="1.30013"
                           yFract="0.2898763"
                           z3="7.74057"
                           zFract="0.34898646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09467"
                           xFract="0.78543865"
                           y3="3.5371"
                           yFract="0.78862996"
                           z3="7.83912"
                           zFract="0.34611771"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42579"
                           xFract="0.70735466"
                           y3="1.3351"
                           yFract="0.29767319"
                           z3="10.59471"
                           zFract="0.4845358"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83119"
                           xFract="0.23474253"
                           y3="1.07399"
                           yFract="0.23945625"
                           z3="10.56696"
                           zFract="0.49115023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40128"
                           xFract="0.85540945"
                           y3="3.44081"
                           yFract="0.76716119"
                           z3="9.6613"
                           zFract="0.43130884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63968"
                           xFract="0.69921731"
                           y3="3.52142"
                           yFract="0.78513395"
                           z3="9.63363"
                           zFract="0.43206718"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04521"
                           xFract="0.13206251"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.3643"
                           zFract="0.24885584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33486"
                           xFract="0.13398379"
                           y3="2.85797"
                           yFract="0.63721149"
                           z3="5.50946"
                           zFract="0.24825839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63884"
                           xFract="0.6346394"
                           y3="0.61996"
                           yFract="0.13822596"
                           z3="5.53007"
                           zFract="0.24920522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93482"
                           xFract="0.63682265"
                           y3="2.85625"
                           yFract="0.636828"
                           z3="5.67323"
                           zFract="0.24848074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19737"
                           xFract="0.28170514"
                           y3="1.28856"
                           yFract="0.28729666"
                           z3="7.54574"
                           zFract="0.34728598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50474"
                           xFract="0.2845833"
                           y3="3.53842"
                           yFract="0.78892427"
                           z3="7.63669"
                           zFract="0.34404428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78506"
                           xFract="0.78075026"
                           y3="1.29964"
                           yFract="0.28976705"
                           z3="7.7401"
                           zFract="0.34896465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09464"
                           xFract="0.78547616"
                           y3="3.53671"
                           yFract="0.788543"
                           z3="7.83892"
                           zFract="0.34610901"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42737"
                           xFract="0.70760126"
                           y3="1.33563"
                           yFract="0.29779136"
                           z3="10.59711"
                           zFract="0.48464352"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83293"
                           xFract="0.23515"
                           y3="1.07335"
                           yFract="0.23931355"
                           z3="10.56595"
                           zFract="0.49109866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40248"
                           xFract="0.85564589"
                           y3="3.44077"
                           yFract="0.76715227"
                           z3="9.6624"
                           zFract="0.4313573"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63936"
                           xFract="0.699161"
                           y3="3.52137"
                           yFract="0.78512281"
                           z3="9.63453"
                           zFract="0.43211063"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04523"
                           xFract="0.13206637"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.36433"
                           zFract="0.2488572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33487"
                           xFract="0.13399016"
                           y3="2.85793"
                           yFract="0.63720257"
                           z3="5.50948"
                           zFract="0.24825937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63884"
                           xFract="0.63464384"
                           y3="0.61992"
                           yFract="0.13821704"
                           z3="5.53008"
                           zFract="0.24920576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93483"
                           xFract="0.6368268"
                           y3="2.85623"
                           yFract="0.63682354"
                           z3="5.67321"
                           zFract="0.2484798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19738"
                           xFract="0.28171374"
                           y3="1.2885"
                           yFract="0.28728328"
                           z3="7.54582"
                           zFract="0.34728982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50474"
                           xFract="0.28459219"
                           y3="3.53834"
                           yFract="0.78890643"
                           z3="7.63669"
                           zFract="0.34404442"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78507"
                           xFract="0.78075775"
                           y3="1.29959"
                           yFract="0.2897559"
                           z3="7.74005"
                           zFract="0.34896235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09463"
                           xFract="0.78547867"
                           y3="3.53667"
                           yFract="0.78853409"
                           z3="7.83892"
                           zFract="0.34610911"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42752"
                           xFract="0.70762582"
                           y3="1.33567"
                           yFract="0.29780028"
                           z3="10.59736"
                           zFract="0.4846548"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83312"
                           xFract="0.23519229"
                           y3="1.0733"
                           yFract="0.2393024"
                           z3="10.56584"
                           zFract="0.49109301"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40253"
                           xFract="0.85565556"
                           y3="3.44077"
                           yFract="0.76715227"
                           z3="9.6625"
                           zFract="0.43136187"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63939"
                           xFract="0.69916791"
                           y3="3.52136"
                           yFract="0.78512058"
                           z3="9.63461"
                           zFract="0.43211433"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04528"
                           xFract="0.13207604"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.3644"
                           zFract="0.24886036"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3349"
                           xFract="0.13400929"
                           y3="2.85781"
                           yFract="0.63717582"
                           z3="5.50957"
                           zFract="0.24826373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63883"
                           xFract="0.63465523"
                           y3="0.6198"
                           yFract="0.13819028"
                           z3="5.53009"
                           zFract="0.24920646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93483"
                           xFract="0.63683569"
                           y3="2.85615"
                           yFract="0.6368057"
                           z3="5.67317"
                           zFract="0.24847805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19742"
                           xFract="0.28174035"
                           y3="1.28833"
                           yFract="0.28724538"
                           z3="7.54605"
                           zFract="0.34730083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50473"
                           xFract="0.28461691"
                           y3="3.5381"
                           yFract="0.78885292"
                           z3="7.6367"
                           zFract="0.34404532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7851"
                           xFract="0.7807791"
                           y3="1.29945"
                           yFract="0.28972469"
                           z3="7.73991"
                           zFract="0.3489559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09462"
                           xFract="0.78549118"
                           y3="3.53654"
                           yFract="0.7885051"
                           z3="7.83891"
                           zFract="0.34610888"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42796"
                           xFract="0.70769755"
                           y3="1.33579"
                           yFract="0.29782704"
                           z3="10.59813"
                           zFract="0.48468964"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83369"
                           xFract="0.23532025"
                           y3="1.07314"
                           yFract="0.23926673"
                           z3="10.56552"
                           zFract="0.49107654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.4027"
                           xFract="0.8556862"
                           y3="3.44079"
                           yFract="0.76715673"
                           z3="9.66279"
                           zFract="0.43137502"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63949"
                           xFract="0.69919058"
                           y3="3.52133"
                           yFract="0.78511389"
                           z3="9.63487"
                           zFract="0.43212635"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04539"
                           xFract="0.13209731"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.36455"
                           zFract="0.24886711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33496"
                           xFract="0.13404866"
                           y3="2.85756"
                           yFract="0.63712008"
                           z3="5.50974"
                           zFract="0.24827199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63882"
                           xFract="0.63468106"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.53012"
                           zFract="0.24920832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93485"
                           xFract="0.63685733"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.6731"
                           zFract="0.24847495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19749"
                           xFract="0.28179165"
                           y3="1.28799"
                           yFract="0.28716957"
                           z3="7.54652"
                           zFract="0.34732336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50471"
                           xFract="0.28466524"
                           y3="3.53763"
                           yFract="0.78874813"
                           z3="7.63672"
                           zFract="0.34404711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78516"
                           xFract="0.78082179"
                           y3="1.29917"
                           yFract="0.28966226"
                           z3="7.73962"
                           zFract="0.34894252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09459"
                           xFract="0.78551314"
                           y3="3.53629"
                           yFract="0.78844936"
                           z3="7.83888"
                           zFract="0.34610797"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42883"
                           xFract="0.70784021"
                           y3="1.33602"
                           yFract="0.29787832"
                           z3="10.59966"
                           zFract="0.48475888"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.83483"
                           xFract="0.23557619"
                           y3="1.07282"
                           yFract="0.23919538"
                           z3="10.56487"
                           zFract="0.49104314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40304"
                           xFract="0.8557486"
                           y3="3.44082"
                           yFract="0.76716342"
                           z3="9.66336"
                           zFract="0.43140087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.63969"
                           xFract="0.69923591"
                           y3="3.52127"
                           yFract="0.78510051"
                           z3="9.63538"
                           zFract="0.43214992"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.13213873"
                           y3="0.63035"
                           yFract="0.1405425"
                           z3="5.36485"
                           zFract="0.24888061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33508"
                           xFract="0.13412628"
                           y3="2.85707"
                           yFract="0.63701083"
                           z3="5.51008"
                           zFract="0.24828849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63881"
                           xFract="0.63473577"
                           y3="0.61904"
                           yFract="0.13802083"
                           z3="5.53019"
                           zFract="0.2492125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93488"
                           xFract="0.63689867"
                           y3="2.85567"
                           yFract="0.63669868"
                           z3="5.67294"
                           zFract="0.24846786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19763"
                           xFract="0.28189424"
                           y3="1.28731"
                           yFract="0.28701796"
                           z3="7.54746"
                           zFract="0.34736841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50467"
                           xFract="0.28476302"
                           y3="3.53668"
                           yFract="0.78853632"
                           z3="7.63677"
                           zFract="0.34405116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78528"
                           xFract="0.78090719"
                           y3="1.29861"
                           yFract="0.2895374"
                           z3="7.73905"
                           zFract="0.34891623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09454"
                           xFract="0.78556123"
                           y3="3.53577"
                           yFract="0.78833342"
                           z3="7.83883"
                           zFract="0.34610663"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43058"
                           xFract="0.70812744"
                           y3="1.33648"
                           yFract="0.29798088"
                           z3="10.60272"
                           zFract="0.48489734"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.8371"
                           xFract="0.23608502"
                           y3="1.07219"
                           yFract="0.23905492"
                           z3="10.56359"
                           zFract="0.49097729"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40373"
                           xFract="0.85587534"
                           y3="3.44088"
                           yFract="0.7671768"
                           z3="9.66451"
                           zFract="0.431453"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64009"
                           xFract="0.69932767"
                           y3="3.52114"
                           yFract="0.78507153"
                           z3="9.63641"
                           zFract="0.43219755"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04604"
                           xFract="0.13221964"
                           y3="0.63037"
                           yFract="0.14054696"
                           z3="5.36545"
                           zFract="0.24890762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33533"
                           xFract="0.13428234"
                           y3="2.8561"
                           yFract="0.63679456"
                           z3="5.51076"
                           zFract="0.24832145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63878"
                           xFract="0.63484104"
                           y3="0.61804"
                           yFract="0.13779787"
                           z3="5.53031"
                           zFract="0.24921991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93493"
                           xFract="0.6369783"
                           y3="2.85504"
                           yFract="0.63655822"
                           z3="5.67263"
                           zFract="0.24845415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19791"
                           xFract="0.28209941"
                           y3="1.28595"
                           yFract="0.28671474"
                           z3="7.54933"
                           zFract="0.34745804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50459"
                           xFract="0.28495746"
                           y3="3.53479"
                           yFract="0.78811492"
                           z3="7.63686"
                           zFract="0.3440588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78551"
                           xFract="0.78107493"
                           y3="1.2975"
                           yFract="0.28928992"
                           z3="7.73791"
                           zFract="0.34886367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09444"
                           xFract="0.78565629"
                           y3="3.53474"
                           yFract="0.78810377"
                           z3="7.83874"
                           zFract="0.3461044"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43408"
                           xFract="0.70870081"
                           y3="1.33741"
                           yFract="0.29818823"
                           z3="10.60885"
                           zFract="0.48517472"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84166"
                           xFract="0.23710765"
                           y3="1.07092"
                           yFract="0.23877176"
                           z3="10.56101"
                           zFract="0.49084461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40509"
                           xFract="0.85612605"
                           y3="3.44099"
                           yFract="0.76720132"
                           z3="9.66681"
                           zFract="0.43155734"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.6409"
                           xFract="0.69951093"
                           y3="3.5209"
                           yFract="0.78501802"
                           z3="9.63846"
                           zFract="0.43229227"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04615"
                           xFract="0.1322509"
                           y3="0.63028"
                           yFract="0.1405269"
                           z3="5.36561"
                           zFract="0.248915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33536"
                           xFract="0.13431701"
                           y3="2.85584"
                           yFract="0.63673659"
                           z3="5.51091"
                           zFract="0.24832887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63876"
                           xFract="0.63486382"
                           y3="0.6178"
                           yFract="0.13774436"
                           z3="5.53034"
                           zFract="0.24922179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93496"
                           xFract="0.63700076"
                           y3="2.85489"
                           yFract="0.63652478"
                           z3="5.67257"
                           zFract="0.24845148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19799"
                           xFract="0.28215819"
                           y3="1.28556"
                           yFract="0.28662778"
                           z3="7.54984"
                           zFract="0.34748251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50456"
                           xFract="0.28500386"
                           y3="3.53432"
                           yFract="0.78801013"
                           z3="7.63688"
                           zFract="0.34406061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78556"
                           xFract="0.78111903"
                           y3="1.29719"
                           yFract="0.2892208"
                           z3="7.73761"
                           zFract="0.3488499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09441"
                           xFract="0.78568714"
                           y3="3.53441"
                           yFract="0.7880302"
                           z3="7.83887"
                           zFract="0.34611116"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43517"
                           xFract="0.70890376"
                           y3="1.33748"
                           yFract="0.29820384"
                           z3="10.61055"
                           zFract="0.48525161"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84299"
                           xFract="0.23738921"
                           y3="1.0707"
                           yFract="0.23872271"
                           z3="10.56027"
                           zFract="0.49080625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40499"
                           xFract="0.8560945"
                           y3="3.4411"
                           yFract="0.76722585"
                           z3="9.66733"
                           zFract="0.43158196"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64164"
                           xFract="0.69966732"
                           y3="3.52078"
                           yFract="0.78499126"
                           z3="9.63902"
                           zFract="0.43231673"/>
                  </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"/>
                     <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="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04644"
                           xFract="0.1323314"
                           y3="0.63006"
                           yFract="0.14047785"
                           z3="5.36606"
                           zFract="0.24893575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33544"
                           xFract="0.13441245"
                           y3="2.85512"
                           yFract="0.63657606"
                           z3="5.51135"
                           zFract="0.24835059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6387"
                           xFract="0.63492664"
                           y3="0.61713"
                           yFract="0.13759498"
                           z3="5.53043"
                           zFract="0.24922732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93503"
                           xFract="0.63706427"
                           y3="2.85444"
                           yFract="0.63642444"
                           z3="5.67239"
                           zFract="0.24844355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19821"
                           xFract="0.28232178"
                           y3="1.28447"
                           yFract="0.28638476"
                           z3="7.5513"
                           zFract="0.34755253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5045"
                           xFract="0.28514108"
                           y3="3.53298"
                           yFract="0.78771137"
                           z3="7.63694"
                           zFract="0.34406585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7857"
                           xFract="0.78124272"
                           y3="1.29632"
                           yFract="0.28902683"
                           z3="7.73678"
                           zFract="0.34881182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09431"
                           xFract="0.78576887"
                           y3="3.5335"
                           yFract="0.7878273"
                           z3="7.83923"
                           zFract="0.34612994"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43825"
                           xFract="0.70947922"
                           y3="1.33766"
                           yFract="0.29824397"
                           z3="10.61534"
                           zFract="0.48546827"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84674"
                           xFract="0.23818083"
                           y3="1.0701"
                           yFract="0.23858893"
                           z3="10.55818"
                           zFract="0.49069789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40473"
                           xFract="0.8560098"
                           y3="3.44141"
                           yFract="0.76729497"
                           z3="9.66882"
                           zFract="0.43165244"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64373"
                           xFract="0.70010914"
                           y3="3.52044"
                           yFract="0.78491545"
                           z3="9.64058"
                           zFract="0.43238482"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04641"
                           xFract="0.13232338"
                           y3="0.63008"
                           yFract="0.14048231"
                           z3="5.36601"
                           zFract="0.24893344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33543"
                           xFract="0.13440052"
                           y3="2.85521"
                           yFract="0.63659612"
                           z3="5.5113"
                           zFract="0.24834811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63871"
                           xFract="0.63491968"
                           y3="0.61721"
                           yFract="0.13761282"
                           z3="5.53042"
                           zFract="0.24922669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93502"
                           xFract="0.63705567"
                           y3="2.8545"
                           yFract="0.63643782"
                           z3="5.67241"
                           zFract="0.24844442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19818"
                           xFract="0.28230155"
                           y3="1.2846"
                           yFract="0.28641374"
                           z3="7.55113"
                           zFract="0.34754439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50451"
                           xFract="0.28512524"
                           y3="3.53314"
                           yFract="0.78774704"
                           z3="7.63693"
                           zFract="0.34406508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78568"
                           xFract="0.78122775"
                           y3="1.29642"
                           yFract="0.28904912"
                           z3="7.73688"
                           zFract="0.34881642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.78575859"
                           y3="3.53361"
                           yFract="0.78785183"
                           z3="7.83919"
                           zFract="0.34612785"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43788"
                           xFract="0.70940991"
                           y3="1.33764"
                           yFract="0.29823951"
                           z3="10.61476"
                           zFract="0.48544202"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84629"
                           xFract="0.23808606"
                           y3="1.07017"
                           yFract="0.23860454"
                           z3="10.55843"
                           zFract="0.49071086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40476"
                           xFract="0.85602004"
                           y3="3.44137"
                           yFract="0.76728605"
                           z3="9.66864"
                           zFract="0.43164394"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64348"
                           xFract="0.70005636"
                           y3="3.52048"
                           yFract="0.78492437"
                           z3="9.6404"
                           zFract="0.43237699"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04638"
                           xFract="0.13233202"
                           y3="0.62995"
                           yFract="0.14045332"
                           z3="5.36598"
                           zFract="0.24893233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33538"
                           xFract="0.13438641"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.51123"
                           zFract="0.24834489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63869"
                           xFract="0.63490804"
                           y3="0.61728"
                           yFract="0.13762842"
                           z3="5.53042"
                           zFract="0.24922663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93503"
                           xFract="0.63705316"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.67244"
                           zFract="0.24844574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19817"
                           xFract="0.28229961"
                           y3="1.2846"
                           yFract="0.28641374"
                           z3="7.55111"
                           zFract="0.34754347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50452"
                           xFract="0.28511052"
                           y3="3.53329"
                           yFract="0.78778048"
                           z3="7.63693"
                           zFract="0.3440648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78566"
                           xFract="0.78122055"
                           y3="1.29645"
                           yFract="0.28905581"
                           z3="7.73695"
                           zFract="0.34881973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09433"
                           xFract="0.78576608"
                           y3="3.53356"
                           yFract="0.78784068"
                           z3="7.83937"
                           zFract="0.34613639"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43798"
                           xFract="0.70945812"
                           y3="1.33738"
                           yFract="0.29818154"
                           z3="10.61455"
                           zFract="0.48543227"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84628"
                           xFract="0.23807079"
                           y3="1.07029"
                           yFract="0.2386313"
                           z3="10.55856"
                           zFract="0.49071681"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40478"
                           xFract="0.85601947"
                           y3="3.44141"
                           yFract="0.76729497"
                           z3="9.66848"
                           zFract="0.43163627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64352"
                           xFract="0.70006409"
                           y3="3.52048"
                           yFract="0.78492437"
                           z3="9.64034"
                           zFract="0.43237405"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04629"
                           xFract="0.13236015"
                           y3="0.62954"
                           yFract="0.14036191"
                           z3="5.36589"
                           zFract="0.24892903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33521"
                           xFract="0.13434133"
                           y3="2.85536"
                           yFract="0.63662957"
                           z3="5.51101"
                           zFract="0.24833482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63863"
                           xFract="0.63487312"
                           y3="0.61749"
                           yFract="0.13767525"
                           z3="5.53042"
                           zFract="0.24922645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.63704453"
                           y3="2.85467"
                           yFract="0.63647572"
                           z3="5.67255"
                           zFract="0.24845062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19814"
                           xFract="0.28229603"
                           y3="1.28458"
                           yFract="0.28640928"
                           z3="7.55106"
                           zFract="0.34754124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28506967"
                           y3="3.53371"
                           yFract="0.78787413"
                           z3="7.63695"
                           zFract="0.34406496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78558"
                           xFract="0.7811962"
                           y3="1.29653"
                           yFract="0.28907365"
                           z3="7.73715"
                           zFract="0.34882926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09436"
                           xFract="0.78578631"
                           y3="3.53343"
                           yFract="0.7878117"
                           z3="7.83989"
                           zFract="0.34616104"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4383"
                           xFract="0.70960662"
                           y3="1.3366"
                           yFract="0.29800763"
                           z3="10.61392"
                           zFract="0.48540294"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84625"
                           xFract="0.23802279"
                           y3="1.07067"
                           yFract="0.23871602"
                           z3="10.55894"
                           zFract="0.49073418"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40483"
                           xFract="0.8560147"
                           y3="3.44154"
                           yFract="0.76732395"
                           z3="9.6680"
                           zFract="0.43161327"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64365"
                           xFract="0.70008923"
                           y3="3.52048"
                           yFract="0.78492437"
                           z3="9.64018"
                           zFract="0.43236613"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04612"
                           xFract="0.13241947"
                           y3="0.62871"
                           yFract="0.14017685"
                           z3="5.36571"
                           zFract="0.24892242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33488"
                           xFract="0.13425198"
                           y3="2.85559"
                           yFract="0.63668085"
                           z3="5.51059"
                           zFract="0.24831559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63851"
                           xFract="0.63480216"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.53041"
                           zFract="0.24922561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9351"
                           xFract="0.63702449"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.67277"
                           zFract="0.24846046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19808"
                           xFract="0.28228666"
                           y3="1.28456"
                           yFract="0.28640482"
                           z3="7.55096"
                           zFract="0.34753673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50463"
                           xFract="0.28498962"
                           y3="3.53457"
                           yFract="0.78806587"
                           z3="7.63697"
                           zFract="0.34406423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78543"
                           xFract="0.78114943"
                           y3="1.29669"
                           yFract="0.28910932"
                           z3="7.73754"
                           zFract="0.34884781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09441"
                           xFract="0.78582375"
                           y3="3.53318"
                           yFract="0.78775596"
                           z3="7.84095"
                           zFract="0.34621129"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43892"
                           xFract="0.70989863"
                           y3="1.33505"
                           yFract="0.29766205"
                           z3="10.61265"
                           zFract="0.48534386"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84619"
                           xFract="0.23792901"
                           y3="1.07141"
                           yFract="0.23888101"
                           z3="10.55969"
                           zFract="0.49076848"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40494"
                           xFract="0.8560082"
                           y3="3.44179"
                           yFract="0.76737969"
                           z3="9.66704"
                           zFract="0.43156728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64391"
                           xFract="0.70013838"
                           y3="3.52049"
                           yFract="0.7849266"
                           z3="9.63985"
                           zFract="0.4323498"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04577"
                           xFract="0.13253395"
                           y3="0.62707"
                           yFract="0.1398112"
                           z3="5.36535"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33423"
                           xFract="0.13407523"
                           y3="2.85605"
                           yFract="0.63678341"
                           z3="5.50974"
                           zFract="0.24827662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63828"
                           xFract="0.6346633"
                           y3="0.61877"
                           yFract="0.13796063"
                           z3="5.53039"
                           zFract="0.24922391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9352"
                           xFract="0.63698607"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.67322"
                           zFract="0.24848052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19795"
                           xFract="0.28226708"
                           y3="1.28451"
                           yFract="0.28639368"
                           z3="7.55076"
                           zFract="0.34752776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50478"
                           xFract="0.28482871"
                           y3="3.53628"
                           yFract="0.78844713"
                           z3="7.63701"
                           zFract="0.34406283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78513"
                           xFract="0.78105589"
                           y3="1.29701"
                           yFract="0.28918067"
                           z3="7.73834"
                           zFract="0.34888586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09451"
                           xFract="0.78590083"
                           y3="3.53266"
                           yFract="0.78764002"
                           z3="7.84307"
                           zFract="0.34631182"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.44017"
                           xFract="0.71048458"
                           y3="1.33195"
                           yFract="0.29697087"
                           z3="10.61011"
                           zFract="0.48522567"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84606"
                           xFract="0.23773728"
                           y3="1.07291"
                           yFract="0.23921545"
                           z3="10.56121"
                           zFract="0.49083802"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40516"
                           xFract="0.8559952"
                           y3="3.44229"
                           yFract="0.76749117"
                           z3="9.66511"
                           zFract="0.43147481"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64442"
                           xFract="0.70023476"
                           y3="3.52051"
                           yFract="0.78493106"
                           z3="9.63919"
                           zFract="0.43231718"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0459"
                           xFract="0.132488"
                           y3="0.62771"
                           yFract="0.13995389"
                           z3="5.36549"
                           zFract="0.24891435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33448"
                           xFract="0.13414355"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.51007"
                           zFract="0.24829176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63837"
                           xFract="0.63471735"
                           y3="0.61844"
                           yFract="0.13788706"
                           z3="5.53039"
                           zFract="0.2492242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93516"
                           xFract="0.63700055"
                           y3="2.85524"
                           yFract="0.63660281"
                           z3="5.67304"
                           zFract="0.24847248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1980"
                           xFract="0.28227452"
                           y3="1.28453"
                           yFract="0.28639813"
                           z3="7.55084"
                           zFract="0.34753135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50472"
                           xFract="0.28489041"
                           y3="3.53562"
                           yFract="0.78829998"
                           z3="7.6370"
                           zFract="0.34406364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78525"
                           xFract="0.78109353"
                           y3="1.29688"
                           yFract="0.28915168"
                           z3="7.73803"
                           zFract="0.34887112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09447"
                           xFract="0.78587089"
                           y3="3.53286"
                           yFract="0.78768461"
                           z3="7.84225"
                           zFract="0.34627294"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43969"
                           xFract="0.71025851"
                           y3="1.33315"
                           yFract="0.29723842"
                           z3="10.6111"
                           zFract="0.48527173"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84611"
                           xFract="0.23781136"
                           y3="1.07233"
                           yFract="0.23908613"
                           z3="10.56062"
                           zFract="0.49081103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40508"
                           xFract="0.85600195"
                           y3="3.44209"
                           yFract="0.76744658"
                           z3="9.66586"
                           zFract="0.43151073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64422"
                           xFract="0.7001972"
                           y3="3.5205"
                           yFract="0.78492883"
                           z3="9.63944"
                           zFract="0.43232956"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04577"
                           xFract="0.13249952"
                           y3="0.62738"
                           yFract="0.13988032"
                           z3="5.36541"
                           zFract="0.24891151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33409"
                           xFract="0.13406704"
                           y3="2.85588"
                           yFract="0.63674551"
                           z3="5.51009"
                           zFract="0.24829381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63832"
                           xFract="0.63468436"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.53063"
                           zFract="0.24923531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.63703922"
                           y3="2.85524"
                           yFract="0.63660281"
                           z3="5.67339"
                           zFract="0.24848841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1981"
                           xFract="0.2822883"
                           y3="1.28458"
                           yFract="0.28640928"
                           z3="7.55071"
                           zFract="0.34752485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50474"
                           xFract="0.28485985"
                           y3="3.53593"
                           yFract="0.7883691"
                           z3="7.63701"
                           zFract="0.34406353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78515"
                           xFract="0.78106198"
                           y3="1.29699"
                           yFract="0.28917621"
                           z3="7.73827"
                           zFract="0.34888254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09459"
                           xFract="0.78591186"
                           y3="3.5327"
                           yFract="0.78764894"
                           z3="7.84255"
                           zFract="0.34628701"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4395"
                           xFract="0.71033506"
                           y3="1.33213"
                           yFract="0.29701101"
                           z3="10.61049"
                           zFract="0.48524522"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84685"
                           xFract="0.23788557"
                           y3="1.07295"
                           yFract="0.23922437"
                           z3="10.56071"
                           zFract="0.4908121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40607"
                           xFract="0.85618001"
                           y3="3.44221"
                           yFract="0.76747333"
                           z3="9.66528"
                           zFract="0.43148033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64375"
                           xFract="0.70010634"
                           y3="3.5205"
                           yFract="0.78492883"
                           z3="9.63932"
                           zFract="0.43232526"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04576"
                           xFract="0.13249758"
                           y3="0.62738"
                           yFract="0.13988032"
                           z3="5.36541"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33408"
                           xFract="0.13406511"
                           y3="2.85588"
                           yFract="0.63674551"
                           z3="5.51009"
                           zFract="0.24829384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63832"
                           xFract="0.63468436"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.53064"
                           zFract="0.24923578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.63703922"
                           y3="2.85524"
                           yFract="0.63660281"
                           z3="5.6734"
                           zFract="0.24848888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1981"
                           xFract="0.2822883"
                           y3="1.28458"
                           yFract="0.28640928"
                           z3="7.5507"
                           zFract="0.34752438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50474"
                           xFract="0.28485874"
                           y3="3.53594"
                           yFract="0.78837133"
                           z3="7.63701"
                           zFract="0.34406351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78515"
                           xFract="0.78106198"
                           y3="1.29699"
                           yFract="0.28917621"
                           z3="7.73827"
                           zFract="0.34888254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09459"
                           xFract="0.78591297"
                           y3="3.53269"
                           yFract="0.78764671"
                           z3="7.84255"
                           zFract="0.34628703"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43949"
                           xFract="0.71033535"
                           y3="1.33211"
                           yFract="0.29700655"
                           z3="10.61048"
                           zFract="0.48524481"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84686"
                           xFract="0.23788639"
                           y3="1.07296"
                           yFract="0.2392266"
                           z3="10.56071"
                           zFract="0.49081205"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40609"
                           xFract="0.85618388"
                           y3="3.44221"
                           yFract="0.76747333"
                           z3="9.66527"
                           zFract="0.4314798"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64374"
                           xFract="0.70010441"
                           y3="3.5205"
                           yFract="0.78492883"
                           z3="9.63931"
                           zFract="0.43232482"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04566"
                           xFract="0.1324838"
                           y3="0.62733"
                           yFract="0.13986917"
                           z3="5.36537"
                           zFract="0.24891002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33374"
                           xFract="0.13401049"
                           y3="2.85578"
                           yFract="0.63672321"
                           z3="5.51034"
                           zFract="0.24830677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63833"
                           xFract="0.63467518"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.53095"
                           zFract="0.2492502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9356"
                           xFract="0.63709673"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.67377"
                           zFract="0.2485058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19825"
                           xFract="0.28230397"
                           y3="1.2847"
                           yFract="0.28643604"
                           z3="7.55055"
                           zFract="0.34751667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50475"
                           xFract="0.28485845"
                           y3="3.53596"
                           yFract="0.78837578"
                           z3="7.63702"
                           zFract="0.34406392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78514"
                           xFract="0.78105449"
                           y3="1.29704"
                           yFract="0.28918736"
                           z3="7.73841"
                           zFract="0.34888908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09473"
                           xFract="0.7859467"
                           y3="3.53263"
                           yFract="0.78763333"
                           z3="7.84255"
                           zFract="0.34628672"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43915"
                           xFract="0.71035402"
                           y3="1.33135"
                           yFract="0.2968371"
                           z3="10.61025"
                           zFract="0.48523622"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.84759"
                           xFract="0.23797754"
                           y3="1.07341"
                           yFract="0.23932693"
                           z3="10.56045"
                           zFract="0.49079694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40617"
                           xFract="0.85617936"
                           y3="3.44239"
                           yFract="0.76751347"
                           z3="9.66479"
                           zFract="0.43145664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.64425"
                           xFract="0.70022077"
                           y3="3.52034"
                           yFract="0.78489316"
                           z3="9.63926"
                           zFract="0.43232125"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.13389248</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.10895435</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.12557977</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9783</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2882929E-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="1.04566"
                        xFract="0.1324838"
                        y3="0.62733"
                        yFract="0.13986917"
                        z3="5.36537"
                        zFract="0.24891002"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33374"
                        xFract="0.13401049"
                        y3="2.85578"
                        yFract="0.63672321"
                        z3="5.51034"
                        zFract="0.24830677"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63833"
                        xFract="0.63467518"
                        y3="0.61875"
                        yFract="0.13795618"
                        z3="5.53095"
                        zFract="0.2492502"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9356"
                        xFract="0.63709673"
                        y3="2.85514"
                        yFract="0.63658052"
                        z3="5.67377"
                        zFract="0.2485058"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19825"
                        xFract="0.28230397"
                        y3="1.2847"
                        yFract="0.28643604"
                        z3="7.55055"
                        zFract="0.34751667"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50475"
                        xFract="0.28485845"
                        y3="3.53596"
                        yFract="0.78837578"
                        z3="7.63702"
                        zFract="0.34406392"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78514"
                        xFract="0.78105449"
                        y3="1.29704"
                        yFract="0.28918736"
                        z3="7.73841"
                        zFract="0.34888908"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09473"
                        xFract="0.7859467"
                        y3="3.53263"
                        yFract="0.78763333"
                        z3="7.84255"
                        zFract="0.34628672"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.43915"
                        xFract="0.71035402"
                        y3="1.33135"
                        yFract="0.2968371"
                        z3="10.61025"
                        zFract="0.48523622"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="1.84759"
                        xFract="0.23797754"
                        y3="1.07341"
                        yFract="0.23932693"
                        z3="10.56045"
                        zFract="0.49079694"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.40617"
                        xFract="0.85617936"
                        y3="3.44239"
                        yFract="0.76751347"
                        z3="9.66479"
                        zFract="0.43145664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.64425"
                        xFract="0.70022077"
                        y3="3.52034"
                        yFract="0.78489316"
                        z3="9.63926"
                        zFract="0.43232125"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 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="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
