<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-02T09:49:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05759478"
                        xFract="0.13927092"
                        y3="0.58699425"
                        yFract="0.13087593"
                        z3="5.35584436"
                        zFract="0.24849382"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34478457"
                        xFract="0.1363041"
                        y3="2.85435396"
                        yFract="0.63640526"
                        z3="5.53073733"
                        zFract="0.24923901"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64385934"
                        xFract="0.63887824"
                        y3="0.5905309"
                        yFract="0.13166446"
                        z3="5.51043857"
                        zFract="0.24831427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93253393"
                        xFract="0.63661504"
                        y3="2.85413988"
                        yFract="0.63635753"
                        z3="5.6892686"
                        zFract="0.24924707"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21826943"
                        xFract="0.28840371"
                        y3="1.26462659"
                        yFract="0.28196048"
                        z3="7.49006717"
                        zFract="0.34464069"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50262306"
                        xFract="0.28790148"
                        y3="3.50485823"
                        yFract="0.78144135"
                        z3="7.74724441"
                        zFract="0.34931904"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80972623"
                        xFract="0.78943907"
                        y3="1.26434349"
                        yFract="0.28189736"
                        z3="7.64856773"
                        zFract="0.34463672"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08851738"
                        xFract="0.78708936"
                        y3="3.51152702"
                        yFract="0.78292822"
                        z3="7.90724106"
                        zFract="0.34939005"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.91884598"
                        xFract="0.76105091"
                        y3="3.45062456"
                        yFract="0.76934944"
                        z3="10.55401607"
                        zFract="0.47477571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.50972621"
                        xFract="0.4492615"
                        y3="2.06434349"
                        yFract="0.46026494"
                        z3="8.64856778"
                        zFract="0.39420139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50972622"
                        xFract="0.96713464"
                        y3="4.36434348"
                        yFract="0.97307173"
                        z3="8.74856783"
                        zFract="0.38353305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2BrCu16">
                  <atomArray count="2 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05759478"
                        xFract="0.13927092"
                        y3="0.58699425"
                        yFract="0.13087593"
                        z3="5.35584436"
                        zFract="0.24849382"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34478457"
                        xFract="0.1363041"
                        y3="2.85435396"
                        yFract="0.63640526"
                        z3="5.53073733"
                        zFract="0.24923901"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64385934"
                        xFract="0.63887824"
                        y3="0.5905309"
                        yFract="0.13166446"
                        z3="5.51043857"
                        zFract="0.24831427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93253393"
                        xFract="0.63661504"
                        y3="2.85413988"
                        yFract="0.63635753"
                        z3="5.6892686"
                        zFract="0.24924707"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21826943"
                        xFract="0.28840371"
                        y3="1.26462659"
                        yFract="0.28196048"
                        z3="7.49006717"
                        zFract="0.34464069"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50262306"
                        xFract="0.28790148"
                        y3="3.50485823"
                        yFract="0.78144135"
                        z3="7.74724441"
                        zFract="0.34931904"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80972623"
                        xFract="0.78943907"
                        y3="1.26434349"
                        yFract="0.28189736"
                        z3="7.64856773"
                        zFract="0.34463672"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08851738"
                        xFract="0.78708936"
                        y3="3.51152702"
                        yFract="0.78292822"
                        z3="7.90724106"
                        zFract="0.34939005"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.91884598"
                        xFract="0.76105091"
                        y3="3.45062456"
                        yFract="0.76934944"
                        z3="10.55401607"
                        zFract="0.47477571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.50972623"
                        xFract="0.44926151"
                        y3="2.06434349"
                        yFract="0.46026494"
                        z3="8.64856774"
                        zFract="0.39420139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50972623"
                        xFract="0.96713464"
                        y3="4.36434349"
                        yFract="0.97307173"
                        z3="8.74856772"
                        zFract="0.38353305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2BrCu16">
                  <atomArray count="2 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">185.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-15.9352 -10.2955 -9.4655 -7.9692 -7.5753 -6.6271 -6.2326 -6.1650 -6.1149 -6.0773 -6.0592 -6.0535 -5.9950 -5.8092 -5.7729 -5.6663 -5.6515 -5.6484 -5.6061 -5.5814 -5.4900 -5.3636 -5.2752 -5.0848 -4.9952 -4.8793 -4.8466 -4.6785 -4.5995 -4.5900 -4.5817 -4.5617 -4.5545 -4.4999 -4.4888 -4.4520 -4.4408 -4.4307 -4.4210 -4.4150 -4.3912 -4.3772 -4.3641 -4.3071 -4.2933 -4.1844 -4.1783 -4.1775 -4.1446 -4.0955 -4.0490 -4.0283 -3.9112 -3.7984 -3.7886 -3.7425 -3.7077 -3.7021 -3.6333 -3.6228 -3.6003 -3.5903 -3.5355 -3.5191 -3.4851 -3.4516 -3.4400 -3.3751 -3.3683 -3.3051 -3.2936 -3.2771 -3.2677 -3.2552 -3.2213 -3.2090 -3.1976 -3.1850 -3.1711 -3.1436 -3.1127 -3.0983 -3.0634 -3.0191 -2.9619 -2.9593 -2.9556 -2.8024 -2.5779 -2.0134 -1.5985 -1.3947 -1.3540 -0.6966 -0.5503 -0.5014 -0.1473 0.0030 0.0531 0.1199 0.2210 1.7002 2.3438 2.5946 2.6368 2.9799 3.1198 3.2342 3.3285 4.1529 4.1734 4.2359 4.6277 4.8124 5.2351 5.4618 5.8542 6.4127 6.6023 6.7882 7.0419 7.2368 7.4294 7.7533 8.2386 8.6156 8.7259 9.0247 9.3568 9.3803 9.4067 9.7446 9.7874 9.8710 9.9929 10.1744 10.3633 10.4224 10.8632 10.9391 -15.9301 -10.1497 -9.3282 -7.8458 -7.6200 -6.5230 -6.2696 -6.1807 -6.1087 -6.0775 -6.0259 -6.0087 -5.9574 -5.8201 -5.7294 -5.6312 -5.6095 -5.6027 -5.5693 -5.5351 -5.4382 -5.3278 -5.2475 -5.0839 -5.0065 -4.9174 -4.8558 -4.7425 -4.6492 -4.6155 -4.5870 -4.5772 -4.5506 -4.5284 -4.4848 -4.4770 -4.4524 -4.4489 -4.4232 -4.3991 -4.3861 -4.3705 -4.3670 -4.3446 -4.3147 -4.2902 -4.2249 -4.1997 -4.1358 -4.1277 -4.0811 -4.0380 -3.9992 -3.8881 -3.8522 -3.8077 -3.7831 -3.7468 -3.6943 -3.6540 -3.6420 -3.6113 -3.5922 -3.5728 -3.5216 -3.4861 -3.4542 -3.4195 -3.3955 -3.3487 -3.3220 -3.3173 -3.3043 -3.2861 -3.2816 -3.2588 -3.2294 -3.2202 -3.1982 -3.1843 -3.1572 -3.1489 -3.1011 -3.0766 -3.0674 -3.0189 -2.9950 -2.7883 -2.6063 -2.3063 -1.7303 -1.6889 -1.4654 -1.3630 -0.7541 -0.6261 -0.0961 0.2985 0.6324 0.7566 1.0986 2.0030 2.4835 2.7703 2.8497 3.2012 3.2966 3.5226 3.6153 4.1894 4.3286 4.4213 4.7740 4.9594 5.5623 5.7474 6.1041 6.4099 6.6212 6.6650 7.0217 7.4641 7.5743 7.8834 8.0919 8.4153 8.7078 8.7990 9.0258 9.1958 9.4207 9.5126 9.6465 9.7370 10.0828 10.2828 10.4717 10.5420 10.6363 10.7813 -15.9301 -10.1497 -9.3283 -7.8460 -7.6197 -6.5233 -6.2720 -6.1791 -6.1099 -6.0763 -6.0280 -6.0058 -5.9605 -5.8214 -5.7243 -5.6298 -5.6121 -5.6013 -5.5718 -5.5361 -5.4375 -5.3292 -5.2479 -5.0828 -5.0101 -4.9132 -4.8546 -4.7424 -4.6454 -4.6137 -4.5909 -4.5800 -4.5501 -4.5269 -4.4848 -4.4765 -4.4537 -4.4461 -4.4249 -4.4039 -4.3851 -4.3687 -4.3660 -4.3397 -4.3149 -4.2945 -4.2177 -4.2054 -4.1356 -4.1283 -4.0787 -4.0376 -4.0012 -3.8814 -3.8549 -3.8124 -3.7763 -3.7473 -3.6919 -3.6638 -3.6432 -3.6167 -3.5914 -3.5692 -3.5211 -3.4808 -3.4540 -3.4192 -3.3948 -3.3499 -3.3234 -3.3186 -3.3053 -3.2850 -3.2796 -3.2590 -3.2292 -3.2196 -3.1979 -3.1845 -3.1577 -3.1554 -3.1071 -3.0759 -3.0670 -3.0188 -2.9748 -2.7848 -2.6038 -2.3134 -1.7377 -1.6861 -1.4663 -1.3699 -0.7671 -0.6197 -0.1035 0.3052 0.6303 0.7572 1.1102 2.0019 2.4840 2.7714 2.8527 3.2009 3.2992 3.5216 3.6123 4.1928 4.3260 4.4135 4.7762 4.9610 5.5592 5.7548 6.0996 6.4136 6.6242 6.6590 7.0176 7.4893 7.5885 7.8598 8.0826 8.4466 8.6912 8.7910 9.0204 9.1800 9.4278 9.4833 9.6568 9.7460 10.0822 10.2802 10.4735 10.5493 10.6320 10.7678 -15.9184 -9.7263 -8.9290 -7.8271 -7.4981 -6.7742 -6.2684 -6.2105 -6.0360 -6.0020 -5.9217 -5.8807 -5.8519 -5.7530 -5.6207 -5.5478 -5.5004 -5.4802 -5.4747 -5.4218 -5.3118 -5.2367 -5.1737 -5.0649 -5.0473 -5.0035 -4.8980 -4.8366 -4.7719 -4.7233 -4.6963 -4.6662 -4.6465 -4.5985 -4.5629 -4.5380 -4.5303 -4.4981 -4.4703 -4.4480 -4.4041 -4.3818 -4.3515 -4.3289 -4.3068 -4.2974 -4.2581 -4.2349 -4.2191 -4.2041 -4.1906 -4.0529 -4.0371 -4.0092 -3.9882 -3.9683 -3.9332 -3.8501 -3.8379 -3.7637 -3.7584 -3.7275 -3.7049 -3.6867 -3.6587 -3.6433 -3.6134 -3.5724 -3.5376 -3.5166 -3.4564 -3.4480 -3.4414 -3.4182 -3.3933 -3.3817 -3.3584 -3.3455 -3.2729 -3.2480 -3.2366 -3.2295 -3.2128 -3.1559 -3.1280 -3.1141 -3.0233 -2.9126 -2.7352 -2.3913 -2.1433 -1.6583 -1.5950 -1.1268 -0.9939 -0.5280 -0.1910 0.4400 0.9626 1.7561 1.8895 2.5095 2.9223 3.2596 3.3850 3.6418 3.8750 4.0390 4.4883 4.7734 4.8991 5.1166 5.2871 5.4655 5.8238 6.1766 6.3915 6.6301 6.8999 6.9650 7.1586 7.5068 7.7637 7.8947 7.9325 8.1348 8.3108 8.3752 8.4543 8.6582 8.9973 9.1502 9.2590 9.3286 9.5768 9.8950 10.0285 10.1655 10.2832 10.3846 -15.9185 -9.7268 -8.9296 -7.8256 -7.4988 -6.7752 -6.2736 -6.2102 -6.0338 -6.0020 -5.9203 -5.8802 -5.8587 -5.7517 -5.6159 -5.5477 -5.5044 -5.4831 -5.4739 -5.4247 -5.3098 -5.2431 -5.1763 -5.0628 -5.0492 -4.9993 -4.8971 -4.8310 -4.7636 -4.7309 -4.6968 -4.6653 -4.6500 -4.5940 -4.5586 -4.5358 -4.5268 -4.4966 -4.4708 -4.4474 -4.4051 -4.3842 -4.3494 -4.3334 -4.3057 -4.2970 -4.2533 -4.2322 -4.2192 -4.2055 -4.1867 -4.0509 -4.0333 -4.0094 -3.9913 -3.9701 -3.9366 -3.8597 -3.8354 -3.7628 -3.7550 -3.7292 -3.7014 -3.6872 -3.6610 -3.6402 -3.6209 -3.5646 -3.5390 -3.5139 -3.4556 -3.4470 -3.4420 -3.4151 -3.3938 -3.3862 -3.3561 -3.3451 -3.2681 -3.2473 -3.2349 -3.2285 -3.2123 -3.1557 -3.1265 -3.1142 -3.0061 -2.9007 -2.7491 -2.3942 -2.1732 -1.6676 -1.5932 -1.1388 -0.9920 -0.5264 -0.2008 0.4276 0.9941 1.7564 1.8898 2.5079 2.9254 3.2600 3.3896 3.6410 3.8865 4.0393 4.4835 4.7797 4.8842 5.1178 5.2988 5.4334 5.8398 6.1912 6.3744 6.6463 6.9030 6.9682 7.1612 7.5160 7.7590 7.8937 7.9154 8.1407 8.3137 8.3697 8.4556 8.6413 8.9980 9.1578 9.2335 9.3373 9.5889 9.9091 10.0272 10.1877 10.2842 10.3670 -15.9090 -9.0861 -8.3732 -8.2709 -7.5448 -7.0122 -6.5460 -5.9994 -5.9019 -5.8872 -5.7952 -5.7186 -5.6861 -5.6307 -5.5249 -5.4952 -5.4574 -5.3506 -5.3126 -5.2802 -5.2213 -5.2096 -5.1194 -5.0949 -5.0249 -4.9915 -4.9708 -4.9334 -4.9001 -4.8468 -4.8131 -4.7767 -4.7597 -4.7270 -4.6944 -4.6551 -4.6380 -4.5963 -4.5666 -4.5047 -4.4599 -4.4252 -4.3948 -4.3697 -4.2988 -4.2577 -4.2330 -4.2192 -4.2113 -4.1963 -4.1656 -4.1499 -4.1160 -4.0777 -4.0586 -4.0339 -4.0129 -3.9927 -3.9852 -3.9462 -3.9032 -3.8478 -3.8231 -3.7848 -3.7783 -3.7592 -3.7334 -3.7160 -3.6743 -3.6305 -3.6200 -3.6079 -3.6025 -3.5517 -3.4807 -3.4616 -3.4343 -3.4100 -3.3837 -3.2929 -3.2346 -3.2295 -3.2107 -3.1982 -3.1261 -3.1160 -3.0909 -3.0082 -2.5869 -2.4582 -1.9308 -1.7501 -1.5614 -1.2896 -0.8296 -0.5084 0.0692 0.4059 1.0024 1.6135 2.4399 2.8896 3.6555 3.9105 4.1704 4.3509 4.5343 4.7577 4.9856 5.1205 5.4519 5.6308 5.8287 5.9245 6.0180 6.1742 6.3865 6.6569 6.8051 7.0065 7.1395 7.2399 7.5057 7.6164 7.9196 8.0219 8.1171 8.3033 8.4774 8.5713 8.6957 8.7700 9.1375 9.2447 9.4157 9.5630 9.7606 9.8411 10.1223 10.3807 -15.9092 -9.0894 -8.3747 -8.2653 -7.5456 -7.0138 -6.5490 -5.9980 -5.9059 -5.8873 -5.7992 -5.7203 -5.6876 -5.6315 -5.5245 -5.4955 -5.4613 -5.3470 -5.3168 -5.2837 -5.2277 -5.2116 -5.1149 -5.0953 -5.0269 -4.9880 -4.9675 -4.9391 -4.8975 -4.8354 -4.8145 -4.7787 -4.7590 -4.7215 -4.6905 -4.6574 -4.6412 -4.5920 -4.5562 -4.4892 -4.4625 -4.4177 -4.3897 -4.3674 -4.3038 -4.2657 -4.2300 -4.2195 -4.2105 -4.1990 -4.1668 -4.1498 -4.1184 -4.0772 -4.0575 -4.0312 -4.0193 -3.9937 -3.9791 -3.9457 -3.8958 -3.8569 -3.8215 -3.7862 -3.7796 -3.7586 -3.7324 -3.7150 -3.6737 -3.6288 -3.6199 -3.6065 -3.6009 -3.5507 -3.4811 -3.4599 -3.4376 -3.4097 -3.3776 -3.2872 -3.2324 -3.2255 -3.2119 -3.1967 -3.1244 -3.1154 -3.0924 -2.9967 -2.6035 -2.4710 -1.9469 -1.7552 -1.5631 -1.3023 -0.8470 -0.5006 0.0640 0.4040 1.0208 1.6165 2.4507 2.8913 3.6639 3.9054 4.1654 4.3597 4.5297 4.7565 4.9877 5.1296 5.4630 5.6243 5.8345 5.9299 5.9990 6.1666 6.3828 6.6378 6.8093 7.0154 7.1409 7.2303 7.5108 7.6209 7.9051 8.0251 8.1114 8.3099 8.4688 8.5983 8.7228 8.7683 9.1294 9.2423 9.4452 9.5440 9.7431 9.8580 10.1313 10.3620 -15.9293 -10.1578 -9.3397 -7.8621 -7.5523 -6.5467 -6.3021 -6.1380 -6.1209 -6.0788 -6.0441 -6.0056 -5.9729 -5.7654 -5.7481 -5.6284 -5.6051 -5.6030 -5.5804 -5.5246 -5.4450 -5.3391 -5.2405 -5.0866 -5.0259 -4.9160 -4.8494 -4.7282 -4.6516 -4.6034 -4.5965 -4.5584 -4.5460 -4.5402 -4.5210 -4.4677 -4.4441 -4.4239 -4.4154 -4.4006 -4.3919 -4.3868 -4.3606 -4.3332 -4.3257 -4.2694 -4.2539 -4.2063 -4.1377 -4.1327 -4.0672 -4.0590 -3.9825 -3.8754 -3.8202 -3.8166 -3.7864 -3.7516 -3.7108 -3.6946 -3.6483 -3.6129 -3.6002 -3.5579 -3.5267 -3.4592 -3.4412 -3.4174 -3.3875 -3.3381 -3.3330 -3.3133 -3.3043 -3.2904 -3.2714 -3.2636 -3.2303 -3.2126 -3.2064 -3.1776 -3.1742 -3.1534 -3.1071 -3.0739 -3.0656 -3.0244 -3.0177 -2.8398 -2.5665 -2.2385 -1.7231 -1.6512 -1.4798 -1.2661 -0.9326 -0.5471 -0.0388 0.0985 0.6161 0.7575 1.1860 1.9165 2.6082 2.7254 2.8369 3.1630 3.3130 3.5591 3.6161 4.1669 4.2255 4.5250 4.7801 5.0348 5.5063 5.7733 6.1058 6.3325 6.6203 6.7926 6.9905 7.4029 7.5654 7.9127 8.0671 8.3502 8.6954 8.7696 9.1095 9.2738 9.3518 9.5873 9.6901 9.7890 10.0556 10.2444 10.4557 10.5150 10.6227 10.6466 -15.9204 -9.8843 -9.0840 -7.6506 -7.6011 -6.4758 -6.3869 -6.3235 -6.1182 -6.0643 -5.9653 -5.8962 -5.8558 -5.7362 -5.6697 -5.5583 -5.5285 -5.5170 -5.5084 -5.4346 -5.3541 -5.2831 -5.1757 -5.0811 -5.0554 -4.9703 -4.8843 -4.7995 -4.7559 -4.6859 -4.6683 -4.6179 -4.5860 -4.5635 -4.5355 -4.4929 -4.4801 -4.4583 -4.4542 -4.4289 -4.4232 -4.4003 -4.3783 -4.3480 -4.3088 -4.3016 -4.2779 -4.2560 -4.2232 -4.1546 -4.1288 -4.0523 -4.0311 -3.9983 -3.9617 -3.9409 -3.9020 -3.8371 -3.7763 -3.7347 -3.7177 -3.6861 -3.6401 -3.6260 -3.6131 -3.5996 -3.5765 -3.5506 -3.5200 -3.4619 -3.4105 -3.3988 -3.3960 -3.3703 -3.3444 -3.3330 -3.3168 -3.2938 -3.2793 -3.2461 -3.2342 -3.1716 -3.1521 -3.1395 -3.1260 -3.0868 -2.9255 -2.8030 -2.7031 -2.5221 -2.4048 -1.7091 -1.5988 -1.0882 -0.6452 -0.2785 -0.0953 0.2436 0.8472 1.1527 1.5331 2.3491 2.9493 3.1947 3.3620 3.5802 3.6578 3.9477 4.1376 4.5555 4.6662 4.8587 5.0637 5.3365 5.8585 5.9733 6.3316 6.5628 6.8406 7.0456 7.2058 7.4028 7.5277 7.7367 7.8969 8.1646 8.2788 8.4487 8.5889 8.9497 9.2140 9.2566 9.4023 9.7844 9.9133 10.0237 10.2551 10.3178 10.4660 10.6370 -15.9205 -9.8846 -9.0843 -7.6517 -7.5996 -6.4774 -6.3862 -6.3242 -6.1198 -6.0669 -5.9628 -5.8993 -5.8565 -5.7427 -5.6562 -5.5567 -5.5302 -5.5199 -5.5098 -5.4389 -5.3508 -5.2867 -5.1792 -5.0783 -5.0554 -4.9656 -4.8866 -4.7933 -4.7533 -4.6892 -4.6694 -4.6169 -4.5862 -4.5621 -4.5366 -4.4901 -4.4790 -4.4600 -4.4558 -4.4280 -4.4208 -4.4068 -4.3752 -4.3496 -4.3056 -4.3025 -4.2765 -4.2569 -4.2238 -4.1480 -4.1178 -4.0530 -4.0328 -4.0020 -3.9593 -3.9447 -3.9023 -3.8441 -3.7833 -3.7266 -3.7183 -3.6794 -3.6420 -3.6284 -3.6117 -3.5972 -3.5765 -3.5497 -3.5219 -3.4610 -3.4103 -3.3984 -3.3948 -3.3719 -3.3455 -3.3294 -3.3198 -3.2941 -3.2799 -3.2463 -3.2341 -3.1721 -3.1513 -3.1407 -3.1278 -3.0805 -2.9247 -2.7886 -2.7074 -2.5181 -2.4112 -1.7378 -1.5872 -1.0927 -0.6564 -0.3091 -0.0631 0.2424 0.8450 1.1384 1.5677 2.3449 2.9520 3.1954 3.3695 3.5785 3.6499 3.9549 4.1313 4.5596 4.6676 4.8552 5.0534 5.3247 5.8534 6.0031 6.3265 6.5699 6.8475 7.0496 7.2030 7.4203 7.5067 7.7374 7.9006 8.1629 8.2634 8.4528 8.6285 8.9001 9.2250 9.2596 9.3977 9.7851 9.8771 10.0225 10.2519 10.3288 10.4737 10.6162 -15.9101 -9.3693 -8.5866 -7.9202 -7.2543 -7.0517 -6.5014 -6.2922 -6.1543 -5.9212 -5.8223 -5.7176 -5.6658 -5.6241 -5.5624 -5.4620 -5.4035 -5.3901 -5.3536 -5.3239 -5.2308 -5.2053 -5.1121 -5.0768 -5.0292 -4.9949 -4.9825 -4.9085 -4.8639 -4.8337 -4.8000 -4.7694 -4.7331 -4.6924 -4.6618 -4.6451 -4.5896 -4.5754 -4.5251 -4.4625 -4.4495 -4.4118 -4.3926 -4.3714 -4.3187 -4.2817 -4.2748 -4.2484 -4.2362 -4.2068 -4.1748 -4.1252 -4.0842 -4.0675 -4.0491 -4.0165 -3.9747 -3.9493 -3.9412 -3.9137 -3.8962 -3.8120 -3.7765 -3.7651 -3.7411 -3.7112 -3.6966 -3.6459 -3.6129 -3.6022 -3.5710 -3.5484 -3.5238 -3.4934 -3.4456 -3.4124 -3.3554 -3.3118 -3.2976 -3.2855 -3.2673 -3.2465 -3.2208 -3.1772 -3.1586 -3.1546 -3.0891 -2.9174 -2.7853 -2.5549 -2.3686 -2.0492 -1.5798 -0.7827 -0.6312 -0.2025 0.1537 0.6087 1.2720 1.5595 1.9371 2.3580 3.2251 3.4335 3.7942 4.0560 4.2185 4.8347 4.8962 5.2270 5.5050 5.5459 5.6904 5.8100 5.9507 6.0599 6.4669 6.6606 6.8336 6.8670 7.1558 7.3253 7.4889 7.6233 7.8206 7.9233 8.0994 8.2904 8.5775 8.8217 8.9153 9.1272 9.2284 9.4241 9.6330 9.7348 9.9644 10.0410 10.1206 10.4756 -15.9102 -9.3705 -8.5875 -7.9175 -7.2552 -7.0524 -6.5019 -6.2955 -6.1540 -5.9227 -5.8279 -5.7155 -5.6678 -5.6266 -5.5580 -5.4621 -5.4072 -5.3892 -5.3570 -5.3288 -5.2313 -5.2074 -5.1204 -5.0624 -5.0284 -4.9938 -4.9818 -4.9008 -4.8636 -4.8354 -4.8036 -4.7708 -4.7325 -4.6943 -4.6574 -4.6412 -4.5926 -4.5767 -4.5199 -4.4526 -4.4390 -4.4110 -4.3923 -4.3686 -4.3194 -4.2825 -4.2765 -4.2492 -4.2406 -4.2018 -4.1792 -4.1213 -4.0832 -4.0673 -4.0476 -4.0153 -3.9720 -3.9511 -3.9416 -3.9164 -3.8966 -3.8190 -3.7752 -3.7622 -3.7432 -3.7108 -3.6940 -3.6480 -3.6162 -3.5956 -3.5683 -3.5480 -3.5238 -3.4936 -3.4450 -3.4113 -3.3531 -3.3127 -3.2983 -3.2844 -3.2661 -3.2441 -3.2208 -3.1749 -3.1590 -3.1542 -3.0825 -2.9147 -2.7883 -2.5614 -2.3687 -2.0717 -1.5857 -0.8020 -0.6283 -0.2056 0.1425 0.6241 1.2685 1.5766 1.9343 2.3631 3.2322 3.4357 3.7995 4.0544 4.2146 4.8300 4.8934 5.2307 5.4880 5.5559 5.6874 5.8079 5.9584 6.0584 6.4720 6.6646 6.8253 6.8685 7.1716 7.3372 7.4862 7.6111 7.8156 7.9267 8.1047 8.2950 8.5700 8.8138 8.8970 9.1178 9.2435 9.4327 9.6475 9.7542 9.9464 10.0230 10.1365 10.4804 -15.9061 -8.7591 -8.5371 -7.8903 -7.8243 -6.8045 -6.6659 -6.4864 -6.0434 -5.8229 -5.7033 -5.5759 -5.5437 -5.5126 -5.4894 -5.4380 -5.4001 -5.3042 -5.2697 -5.2211 -5.1876 -5.1552 -5.1376 -5.1049 -5.0465 -5.0294 -5.0159 -4.9679 -4.9354 -4.8783 -4.8677 -4.8398 -4.8032 -4.7695 -4.7120 -4.6904 -4.6322 -4.6168 -4.5972 -4.5571 -4.4892 -4.4498 -4.4118 -4.3982 -4.3713 -4.3503 -4.3112 -4.2775 -4.2249 -4.2106 -4.1725 -4.1605 -4.1514 -4.1333 -4.1079 -4.0662 -3.9665 -3.9544 -3.9380 -3.8995 -3.8853 -3.8634 -3.8238 -3.8100 -3.7929 -3.7786 -3.7488 -3.6997 -3.6627 -3.6396 -3.6044 -3.5868 -3.5484 -3.5224 -3.5128 -3.4497 -3.4271 -3.4238 -3.3722 -3.2982 -3.2768 -3.2526 -3.2446 -3.1937 -3.1684 -3.1538 -3.1027 -3.0347 -2.7132 -2.4903 -2.4746 -1.9939 -1.4258 -1.1768 -0.4569 -0.2229 0.3777 0.8540 1.0927 1.7220 2.3150 3.3632 3.4191 3.6471 3.8078 4.3969 4.4507 4.5691 4.7057 4.9594 5.2109 5.6877 5.9326 6.0477 6.2889 6.3735 6.5460 6.7249 6.8327 6.9516 7.2154 7.3584 7.6175 7.8089 8.0517 8.2449 8.3770 8.4895 8.6407 8.7638 8.8727 9.1518 9.1984 9.2556 9.3994 9.5842 9.7133 9.9310 10.0776 10.2596 -15.9062 -8.7702 -8.5252 -7.8913 -7.8240 -6.8065 -6.6670 -6.4865 -6.0422 -5.8311 -5.7067 -5.5762 -5.5434 -5.5132 -5.4879 -5.4438 -5.4018 -5.2964 -5.2829 -5.2168 -5.1877 -5.1644 -5.1324 -5.1004 -5.0447 -5.0323 -5.0147 -4.9643 -4.9392 -4.8783 -4.8668 -4.8384 -4.8050 -4.7587 -4.7093 -4.6899 -4.6310 -4.6116 -4.5991 -4.5534 -4.4839 -4.4396 -4.4105 -4.3979 -4.3664 -4.3449 -4.3127 -4.2835 -4.2275 -4.2107 -4.1749 -4.1629 -4.1581 -4.1331 -4.1133 -4.0537 -3.9683 -3.9509 -3.9380 -3.9014 -3.8929 -3.8601 -3.8224 -3.8092 -3.7912 -3.7762 -3.7468 -3.7018 -3.6618 -3.6445 -3.6015 -3.5894 -3.5444 -3.5205 -3.5105 -3.4504 -3.4277 -3.4236 -3.3685 -3.2956 -3.2758 -3.2531 -3.2438 -3.1892 -3.1652 -3.1493 -3.0961 -3.0477 -2.7149 -2.5094 -2.4754 -1.9974 -1.4223 -1.2065 -0.4686 -0.2122 0.3819 0.8491 1.0938 1.7283 2.3352 3.3740 3.4161 3.6436 3.7917 4.4011 4.4558 4.5679 4.7338 4.9311 5.2130 5.6959 5.9235 6.0517 6.2729 6.3837 6.5403 6.7260 6.8308 6.9400 7.2313 7.3490 7.6050 7.8065 8.0537 8.2555 8.3916 8.5000 8.6595 8.7716 8.8592 9.1412 9.2157 9.2510 9.4000 9.5546 9.7410 9.9279 10.0692 10.2716 -15.9115 -9.3078 -8.5312 -8.1250 -7.1623 -7.0865 -6.5137 -6.3241 -6.0338 -5.9676 -5.8297 -5.7246 -5.6544 -5.6348 -5.5359 -5.4664 -5.4251 -5.3818 -5.3640 -5.3316 -5.2204 -5.1940 -5.1480 -5.0540 -5.0287 -5.0063 -4.9489 -4.9151 -4.8522 -4.8190 -4.8058 -4.7870 -4.7377 -4.7112 -4.6833 -4.6392 -4.5985 -4.5759 -4.5270 -4.4628 -4.4308 -4.4190 -4.3867 -4.3534 -4.3132 -4.2881 -4.2548 -4.2433 -4.2278 -4.1989 -4.1662 -4.1073 -4.0832 -4.0671 -4.0444 -3.9976 -3.9737 -3.9526 -3.9403 -3.9213 -3.8949 -3.8608 -3.7807 -3.7498 -3.7256 -3.7186 -3.7031 -3.6506 -3.6162 -3.5891 -3.5656 -3.5464 -3.5332 -3.5034 -3.4391 -3.4084 -3.3539 -3.3203 -3.3076 -3.2861 -3.2627 -3.2488 -3.2286 -3.1714 -3.1619 -3.1533 -3.1090 -2.9252 -2.7096 -2.5794 -2.4014 -1.9278 -1.7960 -0.9723 -0.4561 -0.1568 0.1018 0.6598 1.2413 1.6210 1.9734 2.6111 2.9629 3.5992 3.7956 4.0908 4.2539 4.7724 4.8577 5.2919 5.3999 5.5763 5.6139 5.7058 5.9757 6.0839 6.4099 6.6113 6.8716 7.0059 7.0272 7.3525 7.5062 7.6734 7.7559 7.9639 8.1606 8.3443 8.5073 8.7109 8.7952 9.0836 9.2811 9.3960 9.6676 9.7905 9.9941 10.1104 10.2826 10.4958 -15.9115 -9.3086 -8.5321 -8.1229 -7.1633 -7.0871 -6.5129 -6.3275 -6.0256 -5.9729 -5.8354 -5.7246 -5.6542 -5.6338 -5.5378 -5.4648 -5.4271 -5.3811 -5.3656 -5.3322 -5.2209 -5.1998 -5.1456 -5.0536 -5.0323 -5.0043 -4.9471 -4.9129 -4.8557 -4.8184 -4.7987 -4.7861 -4.7359 -4.7067 -4.6861 -4.6435 -4.5956 -4.5756 -4.5230 -4.4569 -4.4305 -4.4174 -4.3867 -4.3507 -4.3160 -4.2904 -4.2548 -4.2432 -4.2274 -4.1967 -4.1675 -4.1065 -4.0834 -4.0707 -4.0425 -4.0031 -3.9720 -3.9493 -3.9412 -3.9218 -3.8945 -3.8594 -3.7808 -3.7500 -3.7269 -3.7145 -3.7045 -3.6500 -3.6189 -3.5912 -3.5642 -3.5466 -3.5308 -3.5013 -3.4385 -3.4102 -3.3513 -3.3196 -3.3044 -3.2843 -3.2627 -3.2474 -3.2280 -3.1697 -3.1615 -3.1538 -3.1024 -2.9270 -2.7157 -2.5818 -2.4060 -1.9549 -1.7804 -0.9810 -0.4609 -0.1597 0.0975 0.6736 1.2488 1.6148 1.9728 2.6113 2.9767 3.5984 3.7953 4.0888 4.2487 4.7700 4.8631 5.2983 5.3924 5.5964 5.6285 5.6806 5.9622 6.0882 6.4024 6.6162 6.8581 7.0111 7.0411 7.3466 7.5110 7.6788 7.7497 7.9650 8.1556 8.3268 8.5265 8.7189 8.7938 9.0829 9.2733 9.4462 9.6303 9.7743 9.9742 10.1266 10.2895 10.4816 -15.9221 -9.8565 -9.0491 -7.7872 -7.5948 -6.4189 -6.3831 -6.3143 -6.1204 -6.0534 -5.9885 -5.8676 -5.8532 -5.7940 -5.6406 -5.5568 -5.5435 -5.5172 -5.5061 -5.4480 -5.3416 -5.2508 -5.2093 -5.0733 -5.0244 -4.9868 -4.8818 -4.8237 -4.7186 -4.6865 -4.6592 -4.6484 -4.6301 -4.5539 -4.5296 -4.5198 -4.4843 -4.4758 -4.4596 -4.4365 -4.3996 -4.3933 -4.3661 -4.3130 -4.2965 -4.2839 -4.2662 -4.2591 -4.2271 -4.1576 -4.1439 -4.0497 -4.0316 -3.9771 -3.9675 -3.9164 -3.8795 -3.8543 -3.7918 -3.7430 -3.7047 -3.6734 -3.6424 -3.6343 -3.6039 -3.5962 -3.5797 -3.5511 -3.5365 -3.4532 -3.4056 -3.4013 -3.3934 -3.3654 -3.3524 -3.3396 -3.3109 -3.3090 -3.2762 -3.2489 -3.2398 -3.1586 -3.1482 -3.1464 -3.1428 -3.0817 -2.8598 -2.8080 -2.6799 -2.5178 -2.3640 -2.1061 -1.4555 -1.1337 -0.6412 -0.4804 0.1243 0.6486 0.6983 0.9495 1.7354 2.4831 2.8930 3.0578 3.4221 3.5093 3.6627 3.9221 4.2433 4.5595 4.6349 4.8274 5.1359 5.2622 5.6546 5.9805 6.3801 6.7579 6.8402 7.1013 7.2052 7.3106 7.5250 7.7567 7.9589 8.0478 8.2403 8.3114 8.7262 8.9691 9.1688 9.3010 9.4002 9.7347 9.8968 10.0418 10.2023 10.2418 10.4521 10.6773 -15.9160 -9.7744 -8.9832 -7.6068 -7.4883 -6.8273 -6.4329 -6.1570 -6.0127 -6.0062 -5.9682 -5.8642 -5.8600 -5.6832 -5.6160 -5.5396 -5.5076 -5.4796 -5.4752 -5.3815 -5.3573 -5.2683 -5.1378 -5.0995 -5.0508 -4.9589 -4.8876 -4.8535 -4.8118 -4.7197 -4.6779 -4.6492 -4.6183 -4.6031 -4.5546 -4.5225 -4.5113 -4.4861 -4.4750 -4.4440 -4.4230 -4.3906 -4.3714 -4.3494 -4.3058 -4.2989 -4.2683 -4.2344 -4.2315 -4.2010 -4.1428 -4.1162 -4.0366 -4.0235 -3.9967 -3.9780 -3.9217 -3.8705 -3.8175 -3.7859 -3.7552 -3.7148 -3.7033 -3.6951 -3.6695 -3.6324 -3.5916 -3.5687 -3.5420 -3.5172 -3.4604 -3.4496 -3.4349 -3.4322 -3.3860 -3.3763 -3.3450 -3.3378 -3.2546 -3.2521 -3.2366 -3.2155 -3.2037 -3.1492 -3.1357 -3.1059 -3.0507 -3.0039 -2.7211 -2.3402 -1.9520 -1.7054 -1.5881 -1.0884 -1.0499 -0.4993 -0.2719 0.3603 1.0377 1.4817 1.8933 2.5061 3.0409 3.2921 3.3261 3.6914 3.8612 3.9326 4.5039 4.7672 4.8860 5.0904 5.2973 5.6344 5.9349 6.1502 6.2757 6.5316 6.7983 7.1856 7.3537 7.3892 7.5519 7.8577 8.0536 8.1307 8.3814 8.4370 8.5361 8.6627 8.9588 9.1457 9.3233 9.4497 9.6180 9.6888 9.9331 10.0817 10.1404 10.2704 -15.9084 -9.4315 -8.6371 -7.6140 -7.3810 -7.0733 -6.4784 -6.4451 -6.0578 -5.9743 -5.8261 -5.6918 -5.6653 -5.6109 -5.5598 -5.4446 -5.4097 -5.3812 -5.3528 -5.3059 -5.2578 -5.2175 -5.0958 -5.0473 -5.0237 -4.9925 -4.9797 -4.9251 -4.8940 -4.8376 -4.7860 -4.7603 -4.7282 -4.7118 -4.6614 -4.6345 -4.5921 -4.5542 -4.5243 -4.4657 -4.4486 -4.4182 -4.3794 -4.3681 -4.3413 -4.2963 -4.2773 -4.2524 -4.2409 -4.2093 -4.1693 -4.1180 -4.1032 -4.0696 -4.0322 -4.0169 -3.9775 -3.9478 -3.9422 -3.9210 -3.9026 -3.8249 -3.7771 -3.7650 -3.7321 -3.7122 -3.7041 -3.6515 -3.6142 -3.6010 -3.5675 -3.5439 -3.5114 -3.4917 -3.4420 -3.3989 -3.3589 -3.3145 -3.3063 -3.2835 -3.2564 -3.2477 -3.2185 -3.1818 -3.1496 -3.1466 -3.1196 -2.9665 -2.7097 -2.5533 -2.3726 -1.9792 -1.5957 -0.9116 -0.4789 -0.1194 -0.0006 0.7046 1.0726 1.5068 1.9672 2.5870 2.8938 3.5489 3.6633 4.1083 4.3085 4.8494 4.9164 5.0932 5.4110 5.5649 5.6875 5.8495 5.9349 6.1639 6.4950 6.7016 6.8753 6.9471 7.0739 7.2964 7.4773 7.6507 7.9094 8.0381 8.0921 8.4150 8.4989 8.7052 8.8543 9.0430 9.1264 9.3853 9.7061 9.8270 9.9486 10.2162 10.3725 10.4525 -15.9085 -9.4320 -8.6374 -7.6130 -7.3810 -7.0735 -6.4818 -6.4427 -6.0598 -5.9752 -5.8265 -5.6947 -5.6637 -5.6152 -5.5529 -5.4448 -5.4118 -5.3825 -5.3540 -5.3087 -5.2565 -5.2161 -5.1029 -5.0368 -5.0240 -4.9939 -4.9765 -4.9233 -4.8933 -4.8376 -4.7849 -4.7606 -4.7287 -4.7125 -4.6699 -4.6367 -4.5973 -4.5511 -4.5180 -4.4647 -4.4416 -4.4141 -4.3815 -4.3691 -4.3376 -4.2949 -4.2727 -4.2546 -4.2424 -4.2086 -4.1723 -4.1148 -4.0973 -4.0684 -4.0360 -4.0147 -3.9731 -3.9506 -3.9437 -3.9266 -3.9018 -3.8338 -3.7756 -3.7582 -3.7357 -3.7098 -3.7046 -3.6504 -3.6140 -3.5995 -3.5684 -3.5452 -3.5129 -3.4925 -3.4415 -3.3940 -3.3586 -3.3167 -3.3060 -3.2849 -3.2567 -3.2465 -3.2184 -3.1823 -3.1500 -3.1467 -3.1216 -2.9628 -2.7012 -2.5614 -2.3723 -1.9760 -1.6121 -0.9160 -0.4742 -0.1233 0.0012 0.6958 1.0631 1.5329 1.9656 2.5853 2.8911 3.5500 3.6754 4.1153 4.3017 4.8405 4.9152 5.0876 5.3952 5.5671 5.6949 5.8403 5.9450 6.1680 6.4997 6.7022 6.8835 6.9509 7.0765 7.3102 7.4812 7.6351 7.9220 8.0404 8.0689 8.4205 8.5066 8.7051 8.8338 9.0353 9.1269 9.3818 9.7104 9.8594 9.9381 10.2112 10.3650 10.4816 -15.9035 -8.9599 -8.0871 -7.9867 -7.3422 -7.1916 -6.9142 -6.3811 -6.2858 -5.9099 -5.6210 -5.5399 -5.5008 -5.4465 -5.4201 -5.3448 -5.3059 -5.2767 -5.2581 -5.2433 -5.1684 -5.1354 -5.1236 -5.0980 -5.0762 -5.0345 -5.0060 -4.9848 -4.9563 -4.9332 -4.9046 -4.8876 -4.8498 -4.7714 -4.7588 -4.7232 -4.6801 -4.6287 -4.5805 -4.5306 -4.4960 -4.4933 -4.4488 -4.4344 -4.4303 -4.3894 -4.3439 -4.3086 -4.2528 -4.2415 -4.2066 -4.1598 -4.1475 -4.1386 -4.0978 -4.0379 -3.9874 -3.9367 -3.9223 -3.9144 -3.9052 -3.8291 -3.8151 -3.8008 -3.7632 -3.7528 -3.6647 -3.6509 -3.6350 -3.6018 -3.5647 -3.5520 -3.5144 -3.5058 -3.4900 -3.4418 -3.4199 -3.3390 -3.3110 -3.2999 -3.2886 -3.2750 -3.2674 -3.2455 -3.2336 -3.1657 -3.1244 -3.0877 -2.9216 -2.8233 -2.3928 -2.1907 -1.6772 -0.8150 -0.5998 0.3726 1.0517 1.2533 1.4100 1.7864 2.2937 2.5506 2.8132 3.4364 3.5238 4.0477 4.2197 4.5125 4.7901 5.1048 5.2786 5.3857 5.7625 5.8852 6.1353 6.3449 6.6313 6.7713 7.0905 7.2829 7.4166 7.6172 7.8210 7.9341 8.0132 8.2980 8.5326 8.7524 8.8337 8.9651 9.2684 9.3372 9.4601 9.5401 9.7073 9.8198 9.9390 10.2569 10.3969 10.5388 -15.9035 -8.9613 -8.0865 -7.9855 -7.3429 -7.1914 -6.9147 -6.3812 -6.2868 -5.9120 -5.6249 -5.5381 -5.5004 -5.4469 -5.4222 -5.3467 -5.3102 -5.2789 -5.2575 -5.2403 -5.1665 -5.1340 -5.1240 -5.0997 -5.0682 -5.0304 -5.0036 -4.9879 -4.9627 -4.9334 -4.9059 -4.8816 -4.8587 -4.7704 -4.7588 -4.7240 -4.6704 -4.6280 -4.5796 -4.5307 -4.4955 -4.4929 -4.4487 -4.4342 -4.4287 -4.3851 -4.3329 -4.3119 -4.2523 -4.2412 -4.2222 -4.1546 -4.1475 -4.1356 -4.1024 -4.0328 -3.9847 -3.9383 -3.9253 -3.9152 -3.9079 -3.8254 -3.8143 -3.8016 -3.7633 -3.7500 -3.6639 -3.6528 -3.6326 -3.6037 -3.5669 -3.5533 -3.5152 -3.5032 -3.4901 -3.4393 -3.4201 -3.3388 -3.3106 -3.2986 -3.2891 -3.2752 -3.2667 -3.2464 -3.2337 -3.1651 -3.1230 -3.0889 -2.9201 -2.8232 -2.4092 -2.1761 -1.6905 -0.8259 -0.5898 0.3668 1.0378 1.2489 1.4367 1.7858 2.2876 2.5558 2.8236 3.4269 3.5274 4.0518 4.2254 4.5039 4.7894 5.0941 5.2814 5.3713 5.7974 5.8755 6.1385 6.3446 6.6169 6.7738 7.0772 7.3002 7.4098 7.6177 7.8264 7.9396 8.0230 8.2993 8.5281 8.7517 8.8375 8.9624 9.2495 9.3430 9.4700 9.5119 9.7212 9.8392 9.9503 10.2559 10.3938 10.5304 -15.9049 -8.7069 -8.4749 -7.9211 -7.3636 -7.2075 -6.7195 -6.5597 -6.2102 -5.8494 -5.6804 -5.5453 -5.4643 -5.4550 -5.4254 -5.3754 -5.3109 -5.2769 -5.2641 -5.2493 -5.1587 -5.1380 -5.1226 -5.0754 -5.0623 -5.0478 -5.0049 -4.9874 -4.9637 -4.9295 -4.9231 -4.8540 -4.8434 -4.8169 -4.7506 -4.7102 -4.6582 -4.6384 -4.5709 -4.5557 -4.5042 -4.4729 -4.4555 -4.4370 -4.4289 -4.3793 -4.3358 -4.2966 -4.2404 -4.2293 -4.1943 -4.1754 -4.1483 -4.1345 -4.1142 -4.0427 -3.9777 -3.9530 -3.9363 -3.9097 -3.8796 -3.8098 -3.8028 -3.7959 -3.7783 -3.7380 -3.6743 -3.6443 -3.6221 -3.6062 -3.5901 -3.5617 -3.5443 -3.4919 -3.4860 -3.4372 -3.4226 -3.3312 -3.3144 -3.2925 -3.2901 -3.2821 -3.2689 -3.2477 -3.2395 -3.1475 -3.1259 -3.0962 -2.9496 -2.7989 -2.4198 -2.2013 -1.5758 -1.1633 -0.3992 0.5420 0.6898 1.2398 1.6306 1.9786 2.1785 2.5743 3.0694 3.2071 3.5834 4.0304 4.4144 4.4602 4.7569 4.9470 5.2255 5.4014 5.8645 5.9979 6.0961 6.3890 6.5228 6.6681 6.8854 7.1973 7.4884 7.7668 7.7977 7.9762 8.1175 8.2290 8.4553 8.6003 8.8947 9.0379 9.2052 9.2838 9.4842 9.6325 9.7437 9.8954 9.9514 10.1547 10.3645 10.5711 -15.9053 -9.3148 -8.4627 -7.7515 -7.4486 -7.2121 -6.6436 -6.1076 -5.9168 -5.8797 -5.7470 -5.7095 -5.6877 -5.5877 -5.5191 -5.4936 -5.4393 -5.3382 -5.2999 -5.2765 -5.2182 -5.2045 -5.0918 -5.0472 -5.0361 -5.0059 -4.9646 -4.9388 -4.9204 -4.8533 -4.8109 -4.7954 -4.7674 -4.7364 -4.6837 -4.6659 -4.6129 -4.6005 -4.5517 -4.5239 -4.4411 -4.4127 -4.4023 -4.3766 -4.3134 -4.2623 -4.2546 -4.2237 -4.2216 -4.1844 -4.1755 -4.1451 -4.1269 -4.0823 -4.0683 -4.0486 -4.0341 -3.9993 -3.9622 -3.9590 -3.9294 -3.8632 -3.7980 -3.7810 -3.7650 -3.7612 -3.7345 -3.7132 -3.6886 -3.6345 -3.6237 -3.5935 -3.5843 -3.5502 -3.4965 -3.4341 -3.4308 -3.4093 -3.3902 -3.2890 -3.2318 -3.2246 -3.2158 -3.1764 -3.1349 -3.1043 -3.0725 -3.0622 -2.5859 -2.3688 -1.9198 -1.7158 -1.5624 -1.0777 -1.0513 -0.4639 -0.0030 0.4357 0.9066 1.6499 2.3529 2.6358 3.6070 3.8275 4.2753 4.3252 4.5473 4.7096 5.0892 5.1934 5.3491 5.5234 5.7041 5.8892 6.1740 6.1818 6.3879 6.8873 6.9326 7.0775 7.2471 7.2605 7.4699 7.6089 7.9870 8.0524 8.2607 8.2929 8.4440 8.4636 8.8272 8.8492 9.0427 9.2107 9.3782 9.6919 9.7440 9.7922 9.9533 10.3045 -15.9031 -9.1336 -8.1378 -7.9007 -7.5810 -7.1122 -6.6125 -6.4811 -6.0612 -5.9250 -5.5827 -5.5798 -5.5641 -5.5140 -5.4955 -5.4128 -5.4032 -5.3045 -5.2320 -5.1997 -5.1781 -5.1374 -5.1318 -5.1052 -5.0463 -5.0332 -5.0051 -4.9903 -4.9143 -4.8934 -4.8667 -4.8497 -4.8433 -4.7708 -4.7029 -4.6869 -4.6718 -4.6103 -4.5872 -4.5615 -4.4862 -4.4280 -4.4020 -4.3905 -4.3795 -4.3587 -4.3076 -4.2839 -4.2298 -4.2126 -4.1935 -4.1680 -4.1575 -4.1495 -4.1130 -4.0408 -3.9823 -3.9534 -3.9282 -3.9178 -3.9012 -3.8768 -3.8364 -3.8141 -3.7997 -3.7751 -3.7259 -3.7037 -3.6654 -3.6326 -3.5956 -3.5804 -3.5495 -3.5274 -3.4909 -3.4453 -3.4354 -3.4079 -3.3810 -3.2947 -3.2797 -3.2579 -3.2302 -3.1906 -3.1831 -3.1564 -3.1205 -3.0135 -2.6639 -2.5231 -2.4362 -1.9721 -1.4748 -1.0256 -0.4924 -0.1285 0.1896 0.8335 1.1060 1.7830 2.2121 2.9207 3.4212 3.6229 4.1708 4.2404 4.4254 4.4806 4.6918 5.1086 5.1766 5.7287 5.8497 6.0338 6.3469 6.3840 6.5555 6.7287 6.8280 7.1756 7.2189 7.4195 7.7650 7.8695 8.1747 8.2444 8.3301 8.4529 8.6122 8.7463 8.8491 9.0533 9.1782 9.3009 9.6103 9.6389 9.7353 9.8529 9.9970 10.3379</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00253 0.69800 0.01595 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01150 0.95760 0.17444 -0.01712 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01734 0.95250 0.17732 -0.01170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00011 0.89147 0.68436 -0.00538 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 0.91414 0.67719 -0.00662 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01079 1.02505 0.54742 -0.03461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00843 1.02752 0.55462 -0.03543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00473 0.87285 0.22146 -0.03100 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98864 0.69912 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01743 0.65356 -0.00284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00118 0.62360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00071 0.64762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00371 0.07026 -0.01199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00347 0.06308 -0.01776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01129 1.03545 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00741 1.03453 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 0.14468 -0.00607 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00776 0.98364 0.65716 -0.00260 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00487 0.68705 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00516 0.74853 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.93505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 0.96043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.60725 -0.00982 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01267 0.99681 0.55149 -0.00209 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00553 0.20457 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-15.9352 -10.2955 -9.4655 -7.9692 -7.5753 -6.6271 -6.2326 -6.1650 -6.1149 -6.0773 -6.0592 -6.0535 -5.9950 -5.8092 -5.7729 -5.6663 -5.6515 -5.6484 -5.6061 -5.5814 -5.4900 -5.3636 -5.2752 -5.0848 -4.9952 -4.8793 -4.8466 -4.6785 -4.5995 -4.5900 -4.5817 -4.5617 -4.5545 -4.4999 -4.4888 -4.4520 -4.4408 -4.4307 -4.4210 -4.4150 -4.3912 -4.3772 -4.3641 -4.3071 -4.2933 -4.1844 -4.1783 -4.1775 -4.1446 -4.0955 -4.0490 -4.0283 -3.9112 -3.7984 -3.7886 -3.7425 -3.7077 -3.7021 -3.6333 -3.6228 -3.6003 -3.5903 -3.5355 -3.5191 -3.4851 -3.4516 -3.4400 -3.3751 -3.3683 -3.3051 -3.2936 -3.2771 -3.2677 -3.2552 -3.2213 -3.2090 -3.1976 -3.1850 -3.1711 -3.1436 -3.1127 -3.0983 -3.0634 -3.0191 -2.9619 -2.9593 -2.9556 -2.8024 -2.5779 -2.0134 -1.5985 -1.3947 -1.3540 -0.6966 -0.5503 -0.5014 -0.1473 0.0030 0.0531 0.1199 0.2210 1.7002 2.3438 2.5946 2.6368 2.9799 3.1198 3.2342 3.3285 4.1529 4.1734 4.2359 4.6277 4.8124 5.2351 5.4618 5.8542 6.4127 6.6023 6.7882 7.0419 7.2368 7.4294 7.7533 8.2386 8.6156 8.7259 9.0247 9.3568 9.3803 9.4067 9.7446 9.7874 9.8710 9.9929 10.1744 10.3633 10.4224 10.8632 10.9391 -15.9301 -10.1497 -9.3282 -7.8458 -7.6200 -6.5230 -6.2696 -6.1807 -6.1087 -6.0775 -6.0259 -6.0087 -5.9574 -5.8201 -5.7294 -5.6312 -5.6095 -5.6027 -5.5693 -5.5351 -5.4382 -5.3278 -5.2475 -5.0839 -5.0065 -4.9174 -4.8558 -4.7425 -4.6492 -4.6155 -4.5870 -4.5772 -4.5506 -4.5284 -4.4848 -4.4770 -4.4524 -4.4489 -4.4232 -4.3991 -4.3861 -4.3705 -4.3670 -4.3446 -4.3147 -4.2902 -4.2249 -4.1997 -4.1358 -4.1277 -4.0811 -4.0380 -3.9992 -3.8881 -3.8522 -3.8077 -3.7831 -3.7468 -3.6943 -3.6540 -3.6420 -3.6113 -3.5922 -3.5728 -3.5216 -3.4861 -3.4542 -3.4195 -3.3955 -3.3487 -3.3220 -3.3173 -3.3043 -3.2861 -3.2816 -3.2588 -3.2294 -3.2202 -3.1982 -3.1843 -3.1572 -3.1489 -3.1011 -3.0766 -3.0674 -3.0189 -2.9950 -2.7883 -2.6063 -2.3063 -1.7303 -1.6889 -1.4654 -1.3630 -0.7541 -0.6261 -0.0961 0.2985 0.6324 0.7566 1.0986 2.0030 2.4835 2.7703 2.8497 3.2012 3.2966 3.5226 3.6153 4.1894 4.3286 4.4213 4.7740 4.9594 5.5623 5.7474 6.1041 6.4099 6.6212 6.6650 7.0217 7.4641 7.5743 7.8834 8.0919 8.4153 8.7078 8.7990 9.0258 9.1958 9.4207 9.5126 9.6465 9.7370 10.0828 10.2828 10.4717 10.5420 10.6363 10.7813 -15.9301 -10.1497 -9.3283 -7.8460 -7.6197 -6.5233 -6.2720 -6.1791 -6.1099 -6.0763 -6.0280 -6.0058 -5.9605 -5.8214 -5.7243 -5.6298 -5.6121 -5.6013 -5.5718 -5.5361 -5.4375 -5.3292 -5.2479 -5.0828 -5.0101 -4.9132 -4.8546 -4.7424 -4.6454 -4.6137 -4.5909 -4.5800 -4.5501 -4.5269 -4.4848 -4.4765 -4.4537 -4.4461 -4.4249 -4.4039 -4.3851 -4.3687 -4.3660 -4.3397 -4.3149 -4.2945 -4.2177 -4.2054 -4.1356 -4.1283 -4.0787 -4.0376 -4.0012 -3.8814 -3.8549 -3.8124 -3.7763 -3.7473 -3.6919 -3.6638 -3.6432 -3.6167 -3.5914 -3.5692 -3.5211 -3.4808 -3.4540 -3.4192 -3.3948 -3.3499 -3.3234 -3.3186 -3.3053 -3.2850 -3.2796 -3.2590 -3.2292 -3.2196 -3.1979 -3.1845 -3.1577 -3.1554 -3.1071 -3.0759 -3.0670 -3.0188 -2.9748 -2.7848 -2.6038 -2.3134 -1.7377 -1.6861 -1.4663 -1.3699 -0.7671 -0.6197 -0.1035 0.3052 0.6303 0.7572 1.1102 2.0019 2.4840 2.7714 2.8527 3.2009 3.2992 3.5216 3.6123 4.1928 4.3260 4.4135 4.7762 4.9610 5.5592 5.7548 6.0996 6.4136 6.6242 6.6590 7.0176 7.4893 7.5885 7.8598 8.0826 8.4466 8.6912 8.7910 9.0204 9.1800 9.4278 9.4833 9.6568 9.7460 10.0822 10.2802 10.4735 10.5493 10.6320 10.7678 -15.9184 -9.7263 -8.9290 -7.8271 -7.4981 -6.7742 -6.2684 -6.2105 -6.0360 -6.0020 -5.9217 -5.8807 -5.8519 -5.7530 -5.6207 -5.5478 -5.5004 -5.4802 -5.4747 -5.4218 -5.3118 -5.2367 -5.1737 -5.0649 -5.0473 -5.0035 -4.8980 -4.8366 -4.7719 -4.7233 -4.6963 -4.6662 -4.6465 -4.5985 -4.5629 -4.5380 -4.5303 -4.4981 -4.4703 -4.4480 -4.4041 -4.3818 -4.3515 -4.3289 -4.3068 -4.2974 -4.2581 -4.2349 -4.2191 -4.2041 -4.1906 -4.0529 -4.0371 -4.0092 -3.9882 -3.9683 -3.9332 -3.8501 -3.8379 -3.7637 -3.7584 -3.7275 -3.7049 -3.6867 -3.6587 -3.6433 -3.6134 -3.5724 -3.5376 -3.5166 -3.4564 -3.4480 -3.4414 -3.4182 -3.3933 -3.3817 -3.3584 -3.3455 -3.2729 -3.2480 -3.2366 -3.2295 -3.2128 -3.1559 -3.1280 -3.1141 -3.0233 -2.9126 -2.7352 -2.3913 -2.1433 -1.6583 -1.5950 -1.1268 -0.9939 -0.5280 -0.1910 0.4400 0.9626 1.7561 1.8895 2.5095 2.9223 3.2596 3.3850 3.6418 3.8750 4.0390 4.4883 4.7734 4.8991 5.1166 5.2871 5.4655 5.8238 6.1766 6.3915 6.6301 6.8999 6.9650 7.1586 7.5068 7.7637 7.8947 7.9325 8.1348 8.3108 8.3752 8.4543 8.6582 8.9973 9.1502 9.2590 9.3286 9.5768 9.8950 10.0285 10.1655 10.2832 10.3846 -15.9185 -9.7268 -8.9296 -7.8256 -7.4988 -6.7752 -6.2736 -6.2102 -6.0338 -6.0020 -5.9203 -5.8802 -5.8587 -5.7517 -5.6159 -5.5477 -5.5044 -5.4831 -5.4739 -5.4247 -5.3098 -5.2431 -5.1763 -5.0628 -5.0492 -4.9993 -4.8971 -4.8310 -4.7636 -4.7309 -4.6968 -4.6653 -4.6500 -4.5940 -4.5586 -4.5358 -4.5268 -4.4966 -4.4708 -4.4474 -4.4051 -4.3842 -4.3494 -4.3334 -4.3057 -4.2970 -4.2533 -4.2322 -4.2192 -4.2055 -4.1867 -4.0509 -4.0333 -4.0094 -3.9913 -3.9701 -3.9366 -3.8597 -3.8354 -3.7628 -3.7550 -3.7292 -3.7014 -3.6872 -3.6610 -3.6402 -3.6209 -3.5646 -3.5390 -3.5139 -3.4556 -3.4470 -3.4420 -3.4151 -3.3938 -3.3862 -3.3561 -3.3451 -3.2681 -3.2473 -3.2349 -3.2285 -3.2123 -3.1557 -3.1265 -3.1142 -3.0061 -2.9007 -2.7491 -2.3942 -2.1732 -1.6676 -1.5932 -1.1388 -0.9920 -0.5264 -0.2008 0.4276 0.9941 1.7564 1.8898 2.5079 2.9254 3.2600 3.3896 3.6410 3.8865 4.0393 4.4835 4.7797 4.8842 5.1178 5.2988 5.4334 5.8398 6.1912 6.3744 6.6463 6.9030 6.9682 7.1612 7.5160 7.7590 7.8937 7.9154 8.1407 8.3137 8.3697 8.4556 8.6413 8.9980 9.1578 9.2335 9.3373 9.5889 9.9091 10.0272 10.1877 10.2842 10.3670 -15.9090 -9.0861 -8.3732 -8.2709 -7.5448 -7.0122 -6.5460 -5.9994 -5.9019 -5.8872 -5.7952 -5.7186 -5.6861 -5.6307 -5.5249 -5.4952 -5.4574 -5.3506 -5.3126 -5.2802 -5.2213 -5.2096 -5.1194 -5.0949 -5.0249 -4.9915 -4.9708 -4.9334 -4.9001 -4.8468 -4.8131 -4.7767 -4.7597 -4.7270 -4.6944 -4.6551 -4.6380 -4.5963 -4.5666 -4.5047 -4.4599 -4.4252 -4.3948 -4.3697 -4.2988 -4.2577 -4.2330 -4.2192 -4.2113 -4.1963 -4.1656 -4.1499 -4.1160 -4.0777 -4.0586 -4.0339 -4.0129 -3.9927 -3.9852 -3.9462 -3.9032 -3.8478 -3.8231 -3.7848 -3.7783 -3.7592 -3.7334 -3.7160 -3.6743 -3.6305 -3.6200 -3.6079 -3.6025 -3.5517 -3.4807 -3.4616 -3.4343 -3.4100 -3.3837 -3.2929 -3.2346 -3.2295 -3.2107 -3.1982 -3.1261 -3.1160 -3.0909 -3.0082 -2.5869 -2.4582 -1.9308 -1.7501 -1.5614 -1.2896 -0.8296 -0.5084 0.0692 0.4059 1.0024 1.6135 2.4399 2.8896 3.6555 3.9105 4.1704 4.3509 4.5343 4.7577 4.9856 5.1205 5.4519 5.6308 5.8287 5.9245 6.0180 6.1742 6.3865 6.6569 6.8051 7.0065 7.1395 7.2399 7.5057 7.6164 7.9196 8.0219 8.1171 8.3033 8.4774 8.5713 8.6957 8.7700 9.1375 9.2447 9.4157 9.5630 9.7606 9.8411 10.1223 10.3807 -15.9092 -9.0894 -8.3747 -8.2653 -7.5456 -7.0138 -6.5490 -5.9980 -5.9059 -5.8873 -5.7992 -5.7203 -5.6876 -5.6315 -5.5245 -5.4955 -5.4613 -5.3470 -5.3168 -5.2837 -5.2277 -5.2116 -5.1149 -5.0953 -5.0269 -4.9880 -4.9675 -4.9391 -4.8975 -4.8354 -4.8145 -4.7787 -4.7590 -4.7215 -4.6905 -4.6574 -4.6412 -4.5920 -4.5562 -4.4892 -4.4625 -4.4177 -4.3897 -4.3674 -4.3038 -4.2657 -4.2300 -4.2195 -4.2105 -4.1990 -4.1668 -4.1498 -4.1184 -4.0772 -4.0575 -4.0312 -4.0193 -3.9937 -3.9791 -3.9457 -3.8958 -3.8569 -3.8215 -3.7862 -3.7796 -3.7586 -3.7324 -3.7150 -3.6737 -3.6288 -3.6199 -3.6065 -3.6009 -3.5507 -3.4811 -3.4599 -3.4376 -3.4097 -3.3776 -3.2872 -3.2324 -3.2255 -3.2119 -3.1967 -3.1244 -3.1154 -3.0924 -2.9967 -2.6035 -2.4710 -1.9469 -1.7552 -1.5631 -1.3023 -0.8470 -0.5006 0.0640 0.4040 1.0208 1.6165 2.4507 2.8913 3.6639 3.9054 4.1654 4.3597 4.5297 4.7565 4.9877 5.1296 5.4630 5.6243 5.8345 5.9299 5.9990 6.1666 6.3828 6.6378 6.8093 7.0154 7.1409 7.2303 7.5108 7.6209 7.9051 8.0251 8.1114 8.3099 8.4688 8.5983 8.7228 8.7683 9.1294 9.2423 9.4452 9.5440 9.7431 9.8580 10.1313 10.3620 -15.9293 -10.1578 -9.3397 -7.8621 -7.5523 -6.5467 -6.3021 -6.1380 -6.1209 -6.0788 -6.0441 -6.0056 -5.9729 -5.7654 -5.7481 -5.6284 -5.6051 -5.6030 -5.5804 -5.5246 -5.4450 -5.3391 -5.2405 -5.0866 -5.0259 -4.9160 -4.8494 -4.7282 -4.6516 -4.6034 -4.5965 -4.5584 -4.5460 -4.5402 -4.5210 -4.4677 -4.4441 -4.4239 -4.4154 -4.4006 -4.3919 -4.3868 -4.3606 -4.3332 -4.3257 -4.2694 -4.2539 -4.2063 -4.1377 -4.1327 -4.0672 -4.0590 -3.9825 -3.8754 -3.8202 -3.8166 -3.7864 -3.7516 -3.7108 -3.6946 -3.6483 -3.6129 -3.6002 -3.5579 -3.5267 -3.4592 -3.4412 -3.4174 -3.3875 -3.3381 -3.3330 -3.3133 -3.3043 -3.2904 -3.2714 -3.2636 -3.2303 -3.2126 -3.2064 -3.1776 -3.1742 -3.1534 -3.1071 -3.0739 -3.0656 -3.0244 -3.0177 -2.8398 -2.5665 -2.2385 -1.7231 -1.6512 -1.4798 -1.2661 -0.9326 -0.5471 -0.0388 0.0985 0.6161 0.7575 1.1860 1.9165 2.6082 2.7254 2.8369 3.1630 3.3130 3.5591 3.6161 4.1669 4.2255 4.5250 4.7801 5.0348 5.5063 5.7733 6.1058 6.3325 6.6203 6.7926 6.9905 7.4029 7.5654 7.9127 8.0671 8.3502 8.6954 8.7696 9.1095 9.2738 9.3518 9.5873 9.6901 9.7890 10.0556 10.2444 10.4557 10.5150 10.6227 10.6466 -15.9204 -9.8843 -9.0840 -7.6506 -7.6011 -6.4758 -6.3869 -6.3235 -6.1182 -6.0643 -5.9653 -5.8962 -5.8558 -5.7362 -5.6697 -5.5583 -5.5285 -5.5170 -5.5084 -5.4346 -5.3541 -5.2831 -5.1757 -5.0811 -5.0554 -4.9703 -4.8843 -4.7995 -4.7559 -4.6859 -4.6683 -4.6179 -4.5860 -4.5635 -4.5355 -4.4929 -4.4801 -4.4583 -4.4542 -4.4289 -4.4232 -4.4003 -4.3783 -4.3480 -4.3088 -4.3016 -4.2779 -4.2560 -4.2232 -4.1546 -4.1288 -4.0523 -4.0311 -3.9983 -3.9617 -3.9409 -3.9020 -3.8371 -3.7763 -3.7347 -3.7177 -3.6861 -3.6401 -3.6260 -3.6131 -3.5996 -3.5765 -3.5506 -3.5200 -3.4619 -3.4105 -3.3988 -3.3960 -3.3703 -3.3444 -3.3330 -3.3168 -3.2938 -3.2793 -3.2461 -3.2342 -3.1716 -3.1521 -3.1395 -3.1260 -3.0868 -2.9255 -2.8030 -2.7031 -2.5221 -2.4048 -1.7091 -1.5988 -1.0882 -0.6452 -0.2785 -0.0953 0.2436 0.8472 1.1527 1.5331 2.3491 2.9493 3.1947 3.3620 3.5802 3.6578 3.9477 4.1376 4.5555 4.6662 4.8587 5.0637 5.3365 5.8585 5.9733 6.3316 6.5628 6.8406 7.0456 7.2058 7.4028 7.5277 7.7367 7.8969 8.1646 8.2788 8.4487 8.5889 8.9497 9.2140 9.2566 9.4023 9.7844 9.9133 10.0237 10.2551 10.3178 10.4660 10.6370 -15.9205 -9.8846 -9.0843 -7.6517 -7.5996 -6.4774 -6.3862 -6.3242 -6.1198 -6.0669 -5.9628 -5.8993 -5.8565 -5.7427 -5.6562 -5.5567 -5.5302 -5.5199 -5.5098 -5.4389 -5.3508 -5.2867 -5.1792 -5.0783 -5.0554 -4.9656 -4.8866 -4.7933 -4.7533 -4.6892 -4.6694 -4.6169 -4.5862 -4.5621 -4.5366 -4.4901 -4.4790 -4.4600 -4.4558 -4.4280 -4.4208 -4.4068 -4.3752 -4.3496 -4.3056 -4.3025 -4.2765 -4.2569 -4.2238 -4.1480 -4.1178 -4.0530 -4.0328 -4.0020 -3.9593 -3.9447 -3.9023 -3.8441 -3.7833 -3.7266 -3.7183 -3.6794 -3.6420 -3.6284 -3.6117 -3.5972 -3.5765 -3.5497 -3.5219 -3.4610 -3.4103 -3.3984 -3.3948 -3.3719 -3.3455 -3.3294 -3.3198 -3.2941 -3.2799 -3.2463 -3.2341 -3.1721 -3.1513 -3.1407 -3.1278 -3.0805 -2.9247 -2.7886 -2.7074 -2.5181 -2.4112 -1.7378 -1.5872 -1.0927 -0.6564 -0.3091 -0.0631 0.2424 0.8450 1.1384 1.5677 2.3449 2.9520 3.1954 3.3695 3.5785 3.6499 3.9549 4.1313 4.5596 4.6676 4.8552 5.0534 5.3247 5.8534 6.0031 6.3265 6.5699 6.8475 7.0496 7.2030 7.4203 7.5067 7.7374 7.9006 8.1629 8.2634 8.4528 8.6285 8.9001 9.2250 9.2596 9.3977 9.7851 9.8771 10.0225 10.2519 10.3288 10.4737 10.6162 -15.9101 -9.3693 -8.5866 -7.9202 -7.2543 -7.0517 -6.5014 -6.2922 -6.1543 -5.9212 -5.8223 -5.7176 -5.6658 -5.6241 -5.5624 -5.4620 -5.4035 -5.3901 -5.3536 -5.3239 -5.2308 -5.2053 -5.1121 -5.0768 -5.0292 -4.9949 -4.9825 -4.9085 -4.8639 -4.8337 -4.8000 -4.7694 -4.7331 -4.6924 -4.6618 -4.6451 -4.5896 -4.5754 -4.5251 -4.4625 -4.4495 -4.4118 -4.3926 -4.3714 -4.3187 -4.2817 -4.2748 -4.2484 -4.2362 -4.2068 -4.1748 -4.1252 -4.0842 -4.0675 -4.0491 -4.0165 -3.9747 -3.9493 -3.9412 -3.9137 -3.8962 -3.8120 -3.7765 -3.7651 -3.7411 -3.7112 -3.6966 -3.6459 -3.6129 -3.6022 -3.5710 -3.5484 -3.5238 -3.4934 -3.4456 -3.4124 -3.3554 -3.3118 -3.2976 -3.2855 -3.2673 -3.2465 -3.2208 -3.1772 -3.1586 -3.1546 -3.0891 -2.9174 -2.7853 -2.5549 -2.3686 -2.0492 -1.5798 -0.7827 -0.6312 -0.2025 0.1537 0.6087 1.2720 1.5595 1.9371 2.3580 3.2251 3.4335 3.7942 4.0560 4.2185 4.8347 4.8962 5.2270 5.5050 5.5459 5.6904 5.8100 5.9507 6.0599 6.4669 6.6606 6.8336 6.8670 7.1558 7.3253 7.4889 7.6233 7.8206 7.9233 8.0994 8.2904 8.5775 8.8217 8.9153 9.1272 9.2284 9.4241 9.6330 9.7348 9.9644 10.0410 10.1206 10.4756 -15.9102 -9.3705 -8.5875 -7.9175 -7.2552 -7.0524 -6.5019 -6.2955 -6.1540 -5.9227 -5.8279 -5.7155 -5.6678 -5.6266 -5.5580 -5.4621 -5.4072 -5.3892 -5.3570 -5.3288 -5.2313 -5.2074 -5.1204 -5.0624 -5.0284 -4.9938 -4.9818 -4.9008 -4.8636 -4.8354 -4.8036 -4.7708 -4.7325 -4.6943 -4.6574 -4.6412 -4.5926 -4.5767 -4.5199 -4.4526 -4.4390 -4.4110 -4.3923 -4.3686 -4.3194 -4.2825 -4.2765 -4.2492 -4.2406 -4.2018 -4.1792 -4.1213 -4.0832 -4.0673 -4.0476 -4.0153 -3.9720 -3.9511 -3.9416 -3.9164 -3.8966 -3.8190 -3.7752 -3.7622 -3.7432 -3.7108 -3.6940 -3.6480 -3.6162 -3.5956 -3.5683 -3.5480 -3.5238 -3.4936 -3.4450 -3.4113 -3.3531 -3.3127 -3.2983 -3.2844 -3.2661 -3.2441 -3.2208 -3.1749 -3.1590 -3.1542 -3.0825 -2.9147 -2.7883 -2.5614 -2.3687 -2.0717 -1.5857 -0.8020 -0.6283 -0.2056 0.1425 0.6241 1.2685 1.5766 1.9343 2.3631 3.2322 3.4357 3.7995 4.0544 4.2146 4.8300 4.8934 5.2307 5.4880 5.5559 5.6874 5.8079 5.9584 6.0584 6.4720 6.6646 6.8253 6.8685 7.1716 7.3372 7.4862 7.6111 7.8156 7.9267 8.1047 8.2950 8.5700 8.8138 8.8970 9.1178 9.2435 9.4327 9.6475 9.7542 9.9464 10.0230 10.1365 10.4804 -15.9061 -8.7591 -8.5371 -7.8903 -7.8243 -6.8045 -6.6659 -6.4864 -6.0434 -5.8229 -5.7033 -5.5759 -5.5437 -5.5126 -5.4894 -5.4380 -5.4001 -5.3042 -5.2697 -5.2211 -5.1876 -5.1552 -5.1376 -5.1049 -5.0465 -5.0294 -5.0159 -4.9679 -4.9354 -4.8783 -4.8677 -4.8398 -4.8032 -4.7695 -4.7120 -4.6904 -4.6322 -4.6168 -4.5972 -4.5571 -4.4892 -4.4498 -4.4118 -4.3982 -4.3713 -4.3503 -4.3112 -4.2775 -4.2249 -4.2106 -4.1725 -4.1605 -4.1514 -4.1333 -4.1079 -4.0662 -3.9665 -3.9544 -3.9380 -3.8995 -3.8853 -3.8634 -3.8238 -3.8100 -3.7929 -3.7786 -3.7488 -3.6997 -3.6627 -3.6396 -3.6044 -3.5868 -3.5484 -3.5224 -3.5128 -3.4497 -3.4271 -3.4238 -3.3722 -3.2982 -3.2768 -3.2526 -3.2446 -3.1937 -3.1684 -3.1538 -3.1027 -3.0347 -2.7132 -2.4903 -2.4746 -1.9939 -1.4258 -1.1768 -0.4569 -0.2229 0.3777 0.8540 1.0927 1.7220 2.3150 3.3632 3.4191 3.6471 3.8078 4.3969 4.4507 4.5691 4.7057 4.9594 5.2109 5.6877 5.9326 6.0477 6.2889 6.3735 6.5460 6.7249 6.8327 6.9516 7.2154 7.3584 7.6175 7.8089 8.0517 8.2449 8.3770 8.4895 8.6407 8.7638 8.8727 9.1518 9.1984 9.2556 9.3994 9.5842 9.7133 9.9310 10.0776 10.2596 -15.9062 -8.7702 -8.5252 -7.8913 -7.8240 -6.8065 -6.6670 -6.4865 -6.0422 -5.8311 -5.7067 -5.5762 -5.5434 -5.5132 -5.4879 -5.4438 -5.4018 -5.2964 -5.2829 -5.2168 -5.1877 -5.1644 -5.1324 -5.1004 -5.0447 -5.0323 -5.0147 -4.9643 -4.9392 -4.8783 -4.8668 -4.8384 -4.8050 -4.7587 -4.7093 -4.6899 -4.6310 -4.6116 -4.5991 -4.5534 -4.4839 -4.4396 -4.4105 -4.3979 -4.3664 -4.3449 -4.3127 -4.2835 -4.2275 -4.2107 -4.1749 -4.1629 -4.1581 -4.1331 -4.1133 -4.0537 -3.9683 -3.9509 -3.9380 -3.9014 -3.8929 -3.8601 -3.8224 -3.8092 -3.7912 -3.7762 -3.7468 -3.7018 -3.6618 -3.6445 -3.6015 -3.5894 -3.5444 -3.5205 -3.5105 -3.4504 -3.4277 -3.4236 -3.3685 -3.2956 -3.2758 -3.2531 -3.2438 -3.1892 -3.1652 -3.1493 -3.0961 -3.0477 -2.7149 -2.5094 -2.4754 -1.9974 -1.4223 -1.2065 -0.4686 -0.2122 0.3819 0.8491 1.0938 1.7283 2.3352 3.3740 3.4161 3.6436 3.7917 4.4011 4.4558 4.5679 4.7338 4.9311 5.2130 5.6959 5.9235 6.0517 6.2729 6.3837 6.5403 6.7260 6.8308 6.9400 7.2313 7.3490 7.6050 7.8065 8.0537 8.2555 8.3916 8.5000 8.6595 8.7716 8.8592 9.1412 9.2157 9.2510 9.4000 9.5546 9.7410 9.9279 10.0692 10.2716 -15.9115 -9.3078 -8.5312 -8.1250 -7.1623 -7.0865 -6.5137 -6.3241 -6.0338 -5.9676 -5.8297 -5.7246 -5.6544 -5.6348 -5.5359 -5.4664 -5.4251 -5.3818 -5.3640 -5.3316 -5.2204 -5.1940 -5.1480 -5.0540 -5.0287 -5.0063 -4.9489 -4.9151 -4.8522 -4.8190 -4.8058 -4.7870 -4.7377 -4.7112 -4.6833 -4.6392 -4.5985 -4.5759 -4.5270 -4.4628 -4.4308 -4.4190 -4.3867 -4.3534 -4.3132 -4.2881 -4.2548 -4.2433 -4.2278 -4.1989 -4.1662 -4.1073 -4.0832 -4.0671 -4.0444 -3.9976 -3.9737 -3.9526 -3.9403 -3.9213 -3.8949 -3.8608 -3.7807 -3.7498 -3.7256 -3.7186 -3.7031 -3.6506 -3.6162 -3.5891 -3.5656 -3.5464 -3.5332 -3.5034 -3.4391 -3.4084 -3.3539 -3.3203 -3.3076 -3.2861 -3.2627 -3.2488 -3.2286 -3.1714 -3.1619 -3.1533 -3.1090 -2.9252 -2.7096 -2.5794 -2.4014 -1.9278 -1.7960 -0.9723 -0.4561 -0.1568 0.1018 0.6598 1.2413 1.6210 1.9734 2.6111 2.9629 3.5992 3.7956 4.0908 4.2539 4.7724 4.8577 5.2919 5.3999 5.5763 5.6139 5.7058 5.9757 6.0839 6.4099 6.6113 6.8716 7.0059 7.0272 7.3525 7.5062 7.6734 7.7559 7.9639 8.1606 8.3443 8.5073 8.7109 8.7952 9.0836 9.2811 9.3960 9.6676 9.7905 9.9941 10.1104 10.2826 10.4958 -15.9115 -9.3086 -8.5321 -8.1229 -7.1633 -7.0871 -6.5129 -6.3275 -6.0256 -5.9729 -5.8354 -5.7246 -5.6542 -5.6338 -5.5378 -5.4648 -5.4271 -5.3811 -5.3656 -5.3322 -5.2209 -5.1998 -5.1456 -5.0536 -5.0323 -5.0043 -4.9471 -4.9129 -4.8557 -4.8184 -4.7987 -4.7861 -4.7359 -4.7067 -4.6861 -4.6435 -4.5956 -4.5756 -4.5230 -4.4569 -4.4305 -4.4174 -4.3867 -4.3507 -4.3160 -4.2904 -4.2548 -4.2432 -4.2274 -4.1967 -4.1675 -4.1065 -4.0834 -4.0707 -4.0425 -4.0031 -3.9720 -3.9493 -3.9412 -3.9218 -3.8945 -3.8594 -3.7808 -3.7500 -3.7269 -3.7145 -3.7045 -3.6500 -3.6189 -3.5912 -3.5642 -3.5466 -3.5308 -3.5013 -3.4385 -3.4102 -3.3513 -3.3196 -3.3044 -3.2843 -3.2627 -3.2474 -3.2280 -3.1697 -3.1615 -3.1538 -3.1024 -2.9270 -2.7157 -2.5818 -2.4060 -1.9549 -1.7804 -0.9810 -0.4609 -0.1597 0.0975 0.6736 1.2488 1.6148 1.9728 2.6113 2.9767 3.5984 3.7953 4.0888 4.2487 4.7700 4.8631 5.2983 5.3924 5.5964 5.6285 5.6806 5.9622 6.0882 6.4024 6.6162 6.8581 7.0111 7.0411 7.3466 7.5110 7.6788 7.7497 7.9650 8.1556 8.3268 8.5265 8.7189 8.7938 9.0829 9.2733 9.4462 9.6303 9.7743 9.9742 10.1266 10.2895 10.4816 -15.9221 -9.8565 -9.0491 -7.7872 -7.5948 -6.4189 -6.3831 -6.3143 -6.1204 -6.0534 -5.9885 -5.8676 -5.8532 -5.7940 -5.6406 -5.5568 -5.5435 -5.5172 -5.5061 -5.4480 -5.3416 -5.2508 -5.2093 -5.0733 -5.0244 -4.9868 -4.8818 -4.8237 -4.7186 -4.6865 -4.6592 -4.6484 -4.6301 -4.5539 -4.5296 -4.5198 -4.4843 -4.4758 -4.4596 -4.4365 -4.3996 -4.3933 -4.3661 -4.3130 -4.2965 -4.2839 -4.2662 -4.2591 -4.2271 -4.1576 -4.1439 -4.0497 -4.0316 -3.9771 -3.9675 -3.9164 -3.8795 -3.8543 -3.7918 -3.7430 -3.7047 -3.6734 -3.6424 -3.6343 -3.6039 -3.5962 -3.5797 -3.5511 -3.5365 -3.4532 -3.4056 -3.4013 -3.3934 -3.3654 -3.3524 -3.3396 -3.3109 -3.3090 -3.2762 -3.2489 -3.2398 -3.1586 -3.1482 -3.1464 -3.1428 -3.0817 -2.8598 -2.8080 -2.6799 -2.5178 -2.3640 -2.1061 -1.4555 -1.1337 -0.6412 -0.4804 0.1243 0.6486 0.6983 0.9495 1.7354 2.4831 2.8930 3.0578 3.4221 3.5093 3.6627 3.9221 4.2433 4.5595 4.6349 4.8274 5.1359 5.2622 5.6546 5.9805 6.3801 6.7579 6.8402 7.1013 7.2052 7.3106 7.5250 7.7567 7.9589 8.0478 8.2403 8.3114 8.7262 8.9691 9.1688 9.3010 9.4002 9.7347 9.8968 10.0418 10.2023 10.2418 10.4521 10.6773 -15.9160 -9.7744 -8.9832 -7.6068 -7.4883 -6.8273 -6.4329 -6.1570 -6.0127 -6.0062 -5.9682 -5.8642 -5.8600 -5.6832 -5.6160 -5.5396 -5.5076 -5.4796 -5.4752 -5.3815 -5.3573 -5.2683 -5.1378 -5.0995 -5.0508 -4.9589 -4.8876 -4.8535 -4.8118 -4.7197 -4.6779 -4.6492 -4.6183 -4.6031 -4.5546 -4.5225 -4.5113 -4.4861 -4.4750 -4.4440 -4.4230 -4.3906 -4.3714 -4.3494 -4.3058 -4.2989 -4.2683 -4.2344 -4.2315 -4.2010 -4.1428 -4.1162 -4.0366 -4.0235 -3.9967 -3.9780 -3.9217 -3.8705 -3.8175 -3.7859 -3.7552 -3.7148 -3.7033 -3.6951 -3.6695 -3.6324 -3.5916 -3.5687 -3.5420 -3.5172 -3.4604 -3.4496 -3.4349 -3.4322 -3.3860 -3.3763 -3.3450 -3.3378 -3.2546 -3.2521 -3.2366 -3.2155 -3.2037 -3.1492 -3.1357 -3.1059 -3.0507 -3.0039 -2.7211 -2.3402 -1.9520 -1.7054 -1.5881 -1.0884 -1.0499 -0.4993 -0.2719 0.3603 1.0377 1.4817 1.8933 2.5061 3.0409 3.2921 3.3261 3.6914 3.8612 3.9326 4.5039 4.7672 4.8860 5.0904 5.2973 5.6344 5.9349 6.1502 6.2757 6.5316 6.7983 7.1856 7.3537 7.3892 7.5519 7.8577 8.0536 8.1307 8.3814 8.4370 8.5361 8.6627 8.9588 9.1457 9.3233 9.4497 9.6180 9.6888 9.9331 10.0817 10.1404 10.2704 -15.9084 -9.4315 -8.6371 -7.6140 -7.3810 -7.0733 -6.4784 -6.4451 -6.0578 -5.9743 -5.8261 -5.6918 -5.6653 -5.6109 -5.5598 -5.4446 -5.4097 -5.3812 -5.3528 -5.3059 -5.2578 -5.2175 -5.0958 -5.0473 -5.0237 -4.9925 -4.9797 -4.9251 -4.8940 -4.8376 -4.7860 -4.7603 -4.7282 -4.7118 -4.6614 -4.6345 -4.5921 -4.5542 -4.5243 -4.4657 -4.4486 -4.4182 -4.3794 -4.3681 -4.3413 -4.2963 -4.2773 -4.2524 -4.2409 -4.2093 -4.1693 -4.1180 -4.1032 -4.0696 -4.0322 -4.0169 -3.9775 -3.9478 -3.9422 -3.9210 -3.9026 -3.8249 -3.7771 -3.7650 -3.7321 -3.7122 -3.7041 -3.6515 -3.6142 -3.6010 -3.5675 -3.5439 -3.5114 -3.4917 -3.4420 -3.3989 -3.3589 -3.3145 -3.3063 -3.2835 -3.2564 -3.2477 -3.2185 -3.1818 -3.1496 -3.1466 -3.1196 -2.9665 -2.7097 -2.5533 -2.3726 -1.9792 -1.5957 -0.9116 -0.4789 -0.1194 -0.0006 0.7046 1.0726 1.5068 1.9672 2.5870 2.8938 3.5489 3.6633 4.1083 4.3085 4.8494 4.9164 5.0932 5.4110 5.5649 5.6875 5.8495 5.9349 6.1639 6.4950 6.7016 6.8753 6.9471 7.0739 7.2964 7.4773 7.6507 7.9094 8.0381 8.0921 8.4150 8.4989 8.7052 8.8543 9.0430 9.1264 9.3853 9.7061 9.8270 9.9486 10.2162 10.3725 10.4525 -15.9085 -9.4320 -8.6374 -7.6130 -7.3810 -7.0735 -6.4818 -6.4427 -6.0598 -5.9752 -5.8265 -5.6947 -5.6637 -5.6152 -5.5529 -5.4448 -5.4118 -5.3825 -5.3540 -5.3087 -5.2565 -5.2161 -5.1029 -5.0368 -5.0240 -4.9939 -4.9765 -4.9233 -4.8933 -4.8376 -4.7849 -4.7606 -4.7287 -4.7125 -4.6699 -4.6367 -4.5973 -4.5511 -4.5180 -4.4647 -4.4416 -4.4141 -4.3815 -4.3691 -4.3376 -4.2949 -4.2727 -4.2546 -4.2424 -4.2086 -4.1723 -4.1148 -4.0973 -4.0684 -4.0360 -4.0147 -3.9731 -3.9506 -3.9437 -3.9266 -3.9018 -3.8338 -3.7756 -3.7582 -3.7357 -3.7098 -3.7046 -3.6504 -3.6140 -3.5995 -3.5684 -3.5452 -3.5129 -3.4925 -3.4415 -3.3940 -3.3586 -3.3167 -3.3060 -3.2849 -3.2567 -3.2465 -3.2184 -3.1823 -3.1500 -3.1467 -3.1216 -2.9628 -2.7012 -2.5614 -2.3723 -1.9760 -1.6121 -0.9160 -0.4742 -0.1233 0.0012 0.6958 1.0631 1.5329 1.9656 2.5853 2.8911 3.5500 3.6754 4.1153 4.3017 4.8405 4.9152 5.0876 5.3952 5.5671 5.6949 5.8403 5.9450 6.1680 6.4997 6.7022 6.8835 6.9509 7.0765 7.3102 7.4812 7.6351 7.9220 8.0404 8.0689 8.4205 8.5066 8.7051 8.8338 9.0353 9.1269 9.3818 9.7104 9.8594 9.9381 10.2112 10.3650 10.4816 -15.9035 -8.9599 -8.0871 -7.9867 -7.3422 -7.1916 -6.9142 -6.3811 -6.2858 -5.9099 -5.6210 -5.5399 -5.5008 -5.4465 -5.4201 -5.3448 -5.3059 -5.2767 -5.2581 -5.2433 -5.1684 -5.1354 -5.1236 -5.0980 -5.0762 -5.0345 -5.0060 -4.9848 -4.9563 -4.9332 -4.9046 -4.8876 -4.8498 -4.7714 -4.7588 -4.7232 -4.6801 -4.6287 -4.5805 -4.5306 -4.4960 -4.4933 -4.4488 -4.4344 -4.4303 -4.3894 -4.3439 -4.3086 -4.2528 -4.2415 -4.2066 -4.1598 -4.1475 -4.1386 -4.0978 -4.0379 -3.9874 -3.9367 -3.9223 -3.9144 -3.9052 -3.8291 -3.8151 -3.8008 -3.7632 -3.7528 -3.6647 -3.6509 -3.6350 -3.6018 -3.5647 -3.5520 -3.5144 -3.5058 -3.4900 -3.4418 -3.4199 -3.3390 -3.3110 -3.2999 -3.2886 -3.2750 -3.2674 -3.2455 -3.2336 -3.1657 -3.1244 -3.0877 -2.9216 -2.8233 -2.3928 -2.1907 -1.6772 -0.8150 -0.5998 0.3726 1.0517 1.2533 1.4100 1.7864 2.2937 2.5506 2.8132 3.4364 3.5238 4.0477 4.2197 4.5125 4.7901 5.1048 5.2786 5.3857 5.7625 5.8852 6.1353 6.3449 6.6313 6.7713 7.0905 7.2829 7.4166 7.6172 7.8210 7.9341 8.0132 8.2980 8.5326 8.7524 8.8337 8.9651 9.2684 9.3372 9.4601 9.5401 9.7073 9.8198 9.9390 10.2569 10.3969 10.5388 -15.9035 -8.9613 -8.0865 -7.9855 -7.3429 -7.1914 -6.9147 -6.3812 -6.2868 -5.9120 -5.6249 -5.5381 -5.5004 -5.4469 -5.4222 -5.3467 -5.3102 -5.2789 -5.2575 -5.2403 -5.1665 -5.1340 -5.1240 -5.0997 -5.0682 -5.0304 -5.0036 -4.9879 -4.9627 -4.9334 -4.9059 -4.8816 -4.8587 -4.7704 -4.7588 -4.7240 -4.6704 -4.6280 -4.5796 -4.5307 -4.4955 -4.4929 -4.4487 -4.4342 -4.4287 -4.3851 -4.3329 -4.3119 -4.2523 -4.2412 -4.2222 -4.1546 -4.1475 -4.1356 -4.1024 -4.0328 -3.9847 -3.9383 -3.9253 -3.9152 -3.9079 -3.8254 -3.8143 -3.8016 -3.7633 -3.7500 -3.6639 -3.6528 -3.6326 -3.6037 -3.5669 -3.5533 -3.5152 -3.5032 -3.4901 -3.4393 -3.4201 -3.3388 -3.3106 -3.2986 -3.2891 -3.2752 -3.2667 -3.2464 -3.2337 -3.1651 -3.1230 -3.0889 -2.9201 -2.8232 -2.4092 -2.1761 -1.6905 -0.8259 -0.5898 0.3668 1.0378 1.2489 1.4367 1.7858 2.2876 2.5558 2.8236 3.4269 3.5274 4.0518 4.2254 4.5039 4.7894 5.0941 5.2814 5.3713 5.7974 5.8755 6.1385 6.3446 6.6169 6.7738 7.0772 7.3002 7.4098 7.6177 7.8264 7.9396 8.0230 8.2993 8.5281 8.7517 8.8375 8.9624 9.2495 9.3430 9.4700 9.5119 9.7212 9.8392 9.9503 10.2559 10.3938 10.5304 -15.9049 -8.7069 -8.4749 -7.9211 -7.3636 -7.2075 -6.7195 -6.5597 -6.2102 -5.8494 -5.6804 -5.5453 -5.4643 -5.4550 -5.4254 -5.3754 -5.3109 -5.2769 -5.2641 -5.2493 -5.1587 -5.1380 -5.1226 -5.0754 -5.0623 -5.0478 -5.0049 -4.9874 -4.9637 -4.9295 -4.9231 -4.8540 -4.8434 -4.8169 -4.7506 -4.7102 -4.6582 -4.6384 -4.5709 -4.5557 -4.5042 -4.4729 -4.4555 -4.4370 -4.4289 -4.3793 -4.3358 -4.2966 -4.2404 -4.2293 -4.1943 -4.1754 -4.1483 -4.1345 -4.1142 -4.0427 -3.9777 -3.9530 -3.9363 -3.9097 -3.8796 -3.8098 -3.8028 -3.7959 -3.7783 -3.7380 -3.6743 -3.6443 -3.6221 -3.6062 -3.5901 -3.5617 -3.5443 -3.4919 -3.4860 -3.4372 -3.4226 -3.3312 -3.3144 -3.2925 -3.2901 -3.2821 -3.2689 -3.2477 -3.2395 -3.1475 -3.1259 -3.0962 -2.9496 -2.7989 -2.4198 -2.2013 -1.5758 -1.1633 -0.3992 0.5420 0.6898 1.2398 1.6306 1.9786 2.1785 2.5743 3.0694 3.2071 3.5834 4.0304 4.4144 4.4602 4.7569 4.9470 5.2255 5.4014 5.8645 5.9979 6.0961 6.3890 6.5228 6.6681 6.8854 7.1973 7.4884 7.7668 7.7977 7.9762 8.1175 8.2290 8.4553 8.6003 8.8947 9.0379 9.2052 9.2838 9.4842 9.6325 9.7437 9.8954 9.9514 10.1547 10.3645 10.5711 -15.9053 -9.3148 -8.4627 -7.7515 -7.4486 -7.2121 -6.6436 -6.1076 -5.9168 -5.8797 -5.7470 -5.7095 -5.6877 -5.5877 -5.5191 -5.4936 -5.4393 -5.3382 -5.2999 -5.2765 -5.2182 -5.2045 -5.0918 -5.0472 -5.0361 -5.0059 -4.9646 -4.9388 -4.9204 -4.8533 -4.8109 -4.7954 -4.7674 -4.7364 -4.6837 -4.6659 -4.6129 -4.6005 -4.5517 -4.5239 -4.4411 -4.4127 -4.4023 -4.3766 -4.3134 -4.2623 -4.2546 -4.2237 -4.2216 -4.1844 -4.1755 -4.1451 -4.1269 -4.0823 -4.0683 -4.0486 -4.0341 -3.9993 -3.9622 -3.9590 -3.9294 -3.8632 -3.7980 -3.7810 -3.7650 -3.7612 -3.7345 -3.7132 -3.6886 -3.6345 -3.6237 -3.5935 -3.5843 -3.5502 -3.4965 -3.4341 -3.4308 -3.4093 -3.3902 -3.2890 -3.2318 -3.2246 -3.2158 -3.1764 -3.1349 -3.1043 -3.0725 -3.0622 -2.5859 -2.3688 -1.9198 -1.7158 -1.5624 -1.0777 -1.0513 -0.4639 -0.0030 0.4357 0.9066 1.6499 2.3529 2.6358 3.6070 3.8275 4.2753 4.3252 4.5473 4.7096 5.0892 5.1934 5.3491 5.5234 5.7041 5.8892 6.1740 6.1818 6.3879 6.8873 6.9326 7.0775 7.2471 7.2605 7.4699 7.6089 7.9870 8.0524 8.2607 8.2929 8.4440 8.4636 8.8272 8.8492 9.0427 9.2107 9.3782 9.6919 9.7440 9.7922 9.9533 10.3045 -15.9031 -9.1336 -8.1378 -7.9007 -7.5810 -7.1122 -6.6125 -6.4811 -6.0612 -5.9250 -5.5827 -5.5798 -5.5641 -5.5140 -5.4955 -5.4128 -5.4032 -5.3045 -5.2320 -5.1997 -5.1781 -5.1374 -5.1318 -5.1052 -5.0463 -5.0332 -5.0051 -4.9903 -4.9143 -4.8934 -4.8667 -4.8497 -4.8433 -4.7708 -4.7029 -4.6869 -4.6718 -4.6103 -4.5872 -4.5615 -4.4862 -4.4280 -4.4020 -4.3905 -4.3795 -4.3587 -4.3076 -4.2839 -4.2298 -4.2126 -4.1935 -4.1680 -4.1575 -4.1495 -4.1130 -4.0408 -3.9823 -3.9534 -3.9282 -3.9178 -3.9012 -3.8768 -3.8364 -3.8141 -3.7997 -3.7751 -3.7259 -3.7037 -3.6654 -3.6326 -3.5956 -3.5804 -3.5495 -3.5274 -3.4909 -3.4453 -3.4354 -3.4079 -3.3810 -3.2947 -3.2797 -3.2579 -3.2302 -3.1906 -3.1831 -3.1564 -3.1205 -3.0135 -2.6639 -2.5231 -2.4362 -1.9721 -1.4748 -1.0256 -0.4924 -0.1285 0.1896 0.8335 1.1060 1.7830 2.2121 2.9207 3.4212 3.6229 4.1708 4.2404 4.4254 4.4806 4.6918 5.1086 5.1766 5.7287 5.8497 6.0338 6.3469 6.3840 6.5555 6.7287 6.8280 7.1756 7.2189 7.4195 7.7650 7.8695 8.1747 8.2444 8.3301 8.4529 8.6122 8.7463 8.8491 9.0533 9.1782 9.3009 9.6103 9.6389 9.7353 9.8529 9.9970 10.3379</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00253 0.69800 0.01595 -0.02305 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01150 0.95760 0.17444 -0.01712 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01734 0.95250 0.17732 -0.01170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00011 0.89147 0.68436 -0.00538 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00005 0.91414 0.67719 -0.00662 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01079 1.02505 0.54742 -0.03461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00843 1.02752 0.55462 -0.03543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00473 0.87285 0.22146 -0.03100 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98864 0.69912 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01743 0.65356 -0.00284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00118 0.62360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00071 0.64762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00371 0.07026 -0.01199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00347 0.06308 -0.01776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01129 1.03545 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00741 1.03453 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 0.14468 -0.00607 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00776 0.98364 0.65716 -0.00260 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00487 0.68705 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00516 0.74853 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.93505 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 0.96043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.60725 -0.00982 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01267 0.99681 0.55149 -0.00209 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00553 0.20457 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="60"
                          units="nonsi2:ev.angstrom-1">-0.016449 -0.011452 0.066114 0.022081 0.014617 0.044096 0.019279 0.012633 0.049164 -0.018505 -0.006628 0.102735 -0.005061 0.005930 0.021227 -0.020647 -0.017315 -0.158139 -0.008537 -0.015019 -0.096820 0.018471 -0.012663 -0.088450 0.066616 0.093581 -0.007822 -0.116252 -0.061441 -0.282625 -0.077578 -0.050889 -0.277777 0.146939 0.045507 -0.087776 0.144634 0.110973 0.562718 0.559219 -0.258943 0.009492 -0.117933 0.732561 0.345603 -0.084191 -0.054910 0.781508 -0.202477 -0.113327 -0.876783 -0.075692 -0.268131 -0.564224 -0.233917 -0.145083 0.457760 -0.016297 -0.011441 0.065256 0.022324 0.014673 0.043931 0.019737 0.012595 0.048783 -0.018283 -0.006757 0.101852 -0.003371 0.006814 0.016821 -0.022329 -0.018058 -0.164295 -0.009553 -0.016167 -0.103644 0.021149 -0.011502 -0.092460 0.055996 0.088090 0.013141 -0.110010 -0.057149 -0.245577 -0.069174 -0.047389 -0.237554 0.140002 0.045699 -0.081161 0.127178 0.102047 0.519091 0.483989 -0.174962 0.008760 -0.081873 0.621827 0.335186 -0.049124 -0.033827 0.742641 -0.213114 -0.117602 -0.833923 -0.082701 -0.270085 -0.531401 -0.194545 -0.126806 0.394553 -0.016364 -0.011163 0.065435 0.022546 0.015066 0.046055 0.020596 0.012678 0.050411 -0.018125 -0.006947 0.101946 0.001544 0.009943 0.005705 -0.028380 -0.020214 -0.180978 -0.013379 -0.019714 -0.122616 0.029135 -0.007601 -0.102402 0.024486 0.070599 0.077425 -0.086675 -0.040661 -0.141816 -0.040468 -0.033523 -0.114756 0.119551 0.039077 -0.063239 0.075002 0.072127 0.401817 0.266745 0.073846 0.004427 0.033609 0.296842 0.297715 0.059394 0.028050 0.625706 -0.259190 -0.133417 -0.745315 -0.107444 -0.272393 -0.424938 -0.082584 -0.072593 0.219418 -0.016864 -0.011173 0.062135 0.022561 0.015271 0.047052 0.021981 0.012169 0.050334 -0.017905 -0.007862 0.098646 0.011783 0.015941 -0.021056 -0.041919 -0.025482 -0.219528 -0.022141 -0.028103 -0.166091 0.045355 0.000005 -0.126790 -0.033428 0.034700 0.185778 -0.031543 -0.009730 0.052374 0.011021 0.002423 0.098715 0.077580 0.033978 -0.040242 -0.049649 -0.004976 0.164594 -0.150763 0.549184 -0.026638 0.288920 -0.330405 0.194377 0.265582 0.153611 0.342611 -0.332060 -0.172996 -0.420634 -0.171484 -0.259063 -0.185237 0.122974 0.032509 -0.090400 -0.016647 -0.011474 0.061899 0.022847 0.015014 0.047762 0.022569 0.011724 0.050851 -0.017553 -0.008337 0.098417 0.014337 0.016968 -0.026480 -0.044637 -0.026970 -0.227532 -0.023838 -0.030276 -0.175167 0.049174 0.001349 -0.131693 -0.046077 0.026635 0.206067 -0.018791 -0.003543 0.089199 0.023196 0.010753 0.140917 0.067992 0.031188 -0.036224 -0.081809 -0.023802 0.116882 -0.237192 0.653266 -0.033305 0.350481 -0.461906 0.169806 0.310973 0.181125 0.262022 -0.351988 -0.182786 -0.335866 -0.187047 -0.252973 -0.128819 0.164012 0.054044 -0.148736 -0.017040 -0.011153 0.061289 0.022866 0.015155 0.047687 0.022887 0.012053 0.050373 -0.017199 -0.008220 0.097411 0.014329 0.016372 -0.023731 -0.050114 -0.020603 -0.221764 -0.022441 -0.037353 -0.177676 0.052744 0.004615 -0.122221 -0.040224 0.019710 0.168563 0.003057 0.004103 0.116106 0.027759 0.022982 0.166975 0.039068 0.020104 0.021113 -0.045944 -0.002253 0.072873 -0.149135 0.463785 -0.033444 0.297547 -0.323466 0.113459 0.245954 0.145949 0.096884 -0.394473 -0.207200 -0.182739 -0.169641 -0.178585 -0.137826 0.180002 0.064005 -0.113330 -0.018609 -0.010092 0.059680 0.022228 0.015492 0.047891 0.023136 0.013017 0.049413 -0.016812 -0.008027 0.095053 0.013620 0.014401 -0.016588 -0.064421 -0.003425 -0.206768 -0.018894 -0.056185 -0.184709 0.060852 0.013108 -0.097120 -0.019781 0.002393 0.051293 0.065842 0.023107 0.189651 0.040189 0.054526 0.231332 -0.050904 -0.008316 0.157159 0.023557 0.041248 -0.068895 0.074973 -0.017585 -0.048257 0.134990 0.045485 -0.039138 0.093324 0.056701 -0.503525 -0.498180 -0.281051 0.404650 -0.089540 0.014872 -0.121001 0.224429 0.090332 -0.000120 -0.018575 -0.010595 0.060830 0.022128 0.015131 0.048729 0.022885 0.012543 0.050450 -0.017100 -0.008364 0.096326 0.013527 0.014425 -0.016887 -0.062410 -0.006510 -0.208263 -0.019702 -0.053486 -0.182669 0.059409 0.011447 -0.100260 -0.024939 0.005523 0.072270 0.054539 0.019712 0.179967 0.037807 0.049061 0.222273 -0.036718 -0.003349 0.137102 0.016208 0.036470 -0.043670 0.041208 0.056951 -0.044024 0.161952 -0.016202 -0.013590 0.116829 0.069626 -0.391250 -0.477341 -0.261934 0.279360 -0.106513 -0.016337 -0.127050 0.216804 0.085885 -0.019644 -0.018047 -0.010195 0.059555 0.023622 0.015758 0.047309 0.024416 0.013461 0.048670 -0.016079 -0.008090 0.095536 0.012409 0.011684 0.004723 -0.057085 -0.001961 -0.178457 -0.016184 -0.051276 -0.160009 0.053999 0.011331 -0.074880 0.000631 0.009844 0.012063 0.052401 0.021266 0.123977 0.029793 0.039915 0.161136 -0.024805 0.003832 0.109017 0.035355 0.036507 -0.043218 0.097554 -0.053999 -0.013340 0.081254 0.084567 0.001718 0.077861 0.054791 -0.267287 -0.467705 -0.257660 0.157490 -0.061805 0.016457 -0.117336 0.172418 0.063769 0.033332 -0.019561 -0.011370 0.057067 0.024711 0.015255 0.044704 0.025824 0.013517 0.045131 -0.016048 -0.009707 0.094534 0.006223 0.001718 0.068296 -0.046103 0.007903 -0.093166 -0.009681 -0.047679 -0.093787 0.036061 0.008479 -0.000738 0.071003 0.026410 -0.165059 0.043503 0.016307 -0.033690 0.002563 0.026039 -0.020511 0.002280 0.023438 0.026523 0.066401 0.022160 -0.054590 0.271269 -0.389627 0.084405 -0.144826 0.383023 0.056562 -0.064403 -0.002027 0.079396 -0.376180 -0.195585 -0.236267 0.097026 0.119590 -0.062298 0.029936 -0.007845 0.203488 -0.021196 -0.011303 0.056053 0.023761 0.015863 0.044137 0.024976 0.013874 0.044415 -0.017581 -0.009658 0.094306 0.005856 0.000507 0.081789 -0.039292 0.006867 -0.078651 -0.010712 -0.039630 -0.081636 0.027830 0.007891 0.011750 0.059371 0.021732 -0.139670 0.032299 0.023446 -0.060668 0.005921 0.018563 -0.059531 0.023139 0.028922 -0.022067 0.006353 -0.016087 -0.080423 0.154335 -0.238989 0.115948 -0.092655 0.212653 0.083491 -0.005040 0.030126 0.135813 -0.323548 -0.189382 -0.289338 0.103766 0.117870 0.010058 0.042419 0.006733 0.134224 -0.019964 -0.009965 0.055044 0.026405 0.018455 0.044258 0.027905 0.015802 0.044342 -0.016050 -0.008290 0.094920 0.009720 -0.000982 0.113764 -0.019325 0.005360 -0.045606 -0.008211 -0.019934 -0.053735 0.014287 0.007533 0.041037 0.039014 0.010503 -0.081724 0.009043 0.040976 -0.127943 0.023984 0.000594 -0.148158 0.081998 0.036511 -0.152037 -0.137445 -0.106294 -0.148494 -0.111478 0.120014 0.189500 0.036342 -0.178673 0.140816 0.125523 0.095047 0.283150 -0.273939 -0.174753 -0.416861 0.126029 0.111827 0.182014 0.066161 0.036271 -0.014288 -0.020517 -0.011540 0.049722 0.027790 0.018336 0.041642 0.029423 0.015229 0.041747 -0.016566 -0.010050 0.092918 0.012638 -0.007960 0.172100 0.012704 -0.003357 0.009918 -0.007535 0.013161 -0.007193 -0.013283 0.001928 0.092927 0.000829 -0.013577 0.021076 -0.029856 0.071978 -0.261263 0.061936 -0.024282 -0.328139 0.205017 0.057410 -0.426610 -0.467922 -0.313521 -0.313112 -0.623321 0.898192 0.348791 0.338246 -0.963741 0.263548 0.369576 0.208426 0.560147 -0.134332 -0.094820 -0.610295 0.181849 0.086756 0.527469 0.073324 0.071433 -0.275394 -0.020412 -0.011012 0.053476 0.026481 0.017861 0.043314 0.028081 0.014974 0.043330 -0.016374 -0.009329 0.094239 0.010313 -0.003294 0.127104 -0.011715 0.002835 -0.032447 -0.008209 -0.012772 -0.042781 0.007334 0.005638 0.052973 0.028303 0.003536 -0.057232 -0.001581 0.047432 -0.159210 0.029895 -0.006708 -0.188342 0.109987 0.041522 -0.210248 -0.208582 -0.152754 -0.183259 -0.228044 0.289980 0.225433 0.102401 -0.359082 0.168740 0.182203 0.122067 0.348625 -0.238147 -0.142947 -0.465402 0.136570 0.106605 0.261035 0.071497 0.045449 -0.079349 -0.019964 -0.010446 0.052267 0.026910 0.018546 0.041996 0.028456 0.015549 0.041971 -0.015975 -0.008633 0.092882 0.011963 -0.002748 0.127339 -0.006525 0.004323 -0.033264 -0.005761 -0.008177 -0.044735 0.005394 0.006818 0.052064 0.019470 -0.000739 -0.038429 -0.001150 0.050238 -0.153397 0.038892 -0.007002 -0.190796 0.106439 0.035686 -0.189099 -0.164156 -0.124782 -0.175690 -0.223898 0.300716 0.203338 0.099849 -0.353323 0.148156 0.176025 0.108035 0.309164 -0.232346 -0.142838 -0.428976 0.101096 0.075463 0.254789 0.055282 0.043314 -0.069582 -0.020430 -0.012326 0.049546 0.026047 0.016859 0.040148 0.027363 0.013651 0.040046 -0.016606 -0.010043 0.089841 0.014724 -0.004958 0.129240 0.007304 0.005026 -0.035489 -0.000398 0.002467 -0.050266 -0.002752 0.006559 0.050094 -0.014076 -0.021835 0.021622 -0.000468 0.058508 -0.135148 0.062116 -0.007570 -0.198159 0.095211 0.016307 -0.125266 -0.030159 -0.040851 -0.152907 -0.218788 0.336539 0.134287 0.079244 -0.340773 0.081732 0.170256 0.075074 0.218946 -0.160386 -0.093228 -0.351508 -0.013489 -0.028978 0.229007 -0.004712 0.029572 -0.035765 -0.017579 -0.011059 0.044653 0.027021 0.016313 0.038548 0.026383 0.014948 0.038250 -0.015505 -0.008351 0.083465 0.022036 -0.005146 0.135233 0.037291 0.009761 -0.041103 0.012308 0.029478 -0.061533 -0.016633 0.009957 0.048759 -0.080303 -0.061017 0.132429 0.007154 0.073705 -0.107510 0.105154 -0.005282 -0.218049 0.076650 -0.017180 -0.004278 0.246806 0.130263 -0.119570 -0.239677 0.417946 -0.031951 0.017917 -0.349766 -0.054206 0.139002 -0.001570 0.092928 0.081971 0.030662 -0.140566 -0.275647 -0.271050 0.132062 -0.154347 -0.002612 0.032437 -0.019166 -0.011957 0.045986 0.026160 0.016318 0.038607 0.026414 0.013971 0.038420 -0.016288 -0.009296 0.085395 0.019406 -0.005507 0.132962 0.027565 0.007999 -0.039363 0.007940 0.020548 -0.058196 -0.012838 0.008561 0.048640 -0.055877 -0.048423 0.098483 0.005219 0.070813 -0.116288 0.092160 -0.006975 -0.210265 0.083122 -0.006519 -0.041702 0.162435 0.078137 -0.127226 -0.233363 0.392984 0.024013 0.038073 -0.343967 -0.007397 0.151661 0.021481 0.122093 -0.006904 -0.013914 -0.216221 -0.190003 -0.191713 0.169535 -0.105715 0.007457 0.012524 -0.020222 -0.011357 0.046714 0.024592 0.016225 0.039662 0.024732 0.014357 0.038943 -0.017133 -0.008763 0.084713 0.022161 0.000847 0.117031 0.018322 0.010762 -0.042282 0.008212 0.011748 -0.059929 -0.003565 0.012301 0.027479 -0.016490 -0.024935 0.062693 0.019147 0.040216 -0.084512 0.062385 0.003334 -0.163633 0.040668 -0.007015 0.030939 0.162204 0.090680 -0.147166 -0.043311 0.076102 -0.001054 -0.061472 -0.049272 -0.041317 0.030449 -0.032495 0.029250 -0.001850 -0.023463 -0.160829 -0.108558 -0.101231 0.104463 -0.140271 -0.018040 0.118832 -0.020646 -0.010950 0.047323 0.023765 0.016050 0.040476 0.023813 0.014576 0.039359 -0.017362 -0.008402 0.084181 0.024972 0.006275 0.103197 0.011067 0.012884 -0.045170 0.008935 0.004397 -0.061863 0.004926 0.015306 0.008869 0.013147 -0.007403 0.031847 0.028367 0.012791 -0.056657 0.035427 0.013986 -0.127875 0.008947 -0.005880 0.084353 0.161126 0.096610 -0.158838 0.110125 -0.161936 -0.024146 -0.136206 0.189290 -0.070275 -0.066878 -0.078480 -0.042712 0.004761 -0.030051 -0.124715 -0.047854 -0.038578 0.059759 -0.170435 -0.040485 0.212888 -0.019452 -0.011151 0.045696 0.024259 0.015335 0.040474 0.024536 0.013894 0.039104 -0.015796 -0.008641 0.082018 0.034498 0.016311 0.081705 0.002982 0.007021 -0.047962 0.005474 -0.001493 -0.059822 0.020072 0.017476 -0.017842 0.032334 0.004800 0.012636 0.030308 0.004157 -0.037427 0.015644 0.012294 -0.074702 0.002585 0.003433 0.066512 0.047296 0.029036 -0.171563 0.047828 -0.104481 0.025054 -0.067316 0.100444 -0.035250 -0.034328 -0.040797 -0.102638 -0.028521 -0.031562 -0.032721 -0.011099 0.002353 0.062791 -0.111304 -0.028430 0.123937 -0.018726 -0.011065 0.045342 0.024153 0.014893 0.041600 0.024705 0.013397 0.039998 -0.014645 -0.008566 0.080910 0.044345 0.028197 0.058168 -0.006726 0.000794 -0.050442 0.001042 -0.007541 -0.056623 0.036875 0.019874 -0.047751 0.053337 0.019168 -0.009497 0.031275 -0.008408 -0.014389 -0.005568 0.006129 -0.011570 -0.007068 0.016146 0.043412 -0.065744 -0.030712 -0.190558 -0.016450 -0.044745 0.075888 -0.000211 0.009199 0.003510 0.002635 -0.000523 -0.166116 -0.057427 -0.044662 0.057583 0.026116 0.042811 0.068491 -0.051918 -0.014386 0.032045 -0.017982 -0.010983 0.045234 0.024646 0.014815 0.041857 0.025284 0.013286 0.040238 -0.013758 -0.008484 0.080629 0.047768 0.031847 0.050869 -0.009049 -0.000960 -0.051423 0.000319 -0.009257 -0.055817 0.042477 0.020589 -0.057134 0.059688 0.022706 -0.016581 0.032401 -0.011934 -0.007925 -0.012907 0.002182 0.005496 -0.009368 0.019394 0.036034 -0.094512 -0.049337 -0.195870 -0.033174 -0.027756 0.090016 0.017878 -0.014799 0.015056 0.014209 0.011799 -0.183437 -0.075423 -0.046281 0.085938 0.036789 0.053360 0.070468 -0.035286 -0.010188 0.006352 -0.017522 -0.010652 0.044549 0.024476 0.015081 0.041665 0.025127 0.013265 0.040644 -0.013315 -0.007893 0.080319 0.056190 0.037898 0.039263 -0.011814 -0.006781 -0.056021 -0.004939 -0.007986 -0.054107 0.051125 0.023323 -0.069561 0.017680 0.007880 -0.042253 0.028838 0.009867 -0.016214 0.014424 0.000730 0.009521 -0.009335 0.010122 0.017076 -0.005912 -0.008569 -0.046465 -0.046577 -0.018688 0.107144 0.003878 -0.037005 0.043805 -0.015199 0.009908 -0.107703 -0.040868 -0.029309 0.020264 -0.031829 0.005888 -0.019597 -0.024430 -0.007078 -0.032329 -0.017415 -0.010911 0.044348 0.024193 0.014767 0.041818 0.024858 0.012769 0.041128 -0.013194 -0.008001 0.080443 0.061153 0.041096 0.032253 -0.013662 -0.010794 -0.058592 -0.008280 -0.007686 -0.052737 0.056214 0.024465 -0.077069 -0.012534 -0.003261 -0.061054 0.029141 0.024540 -0.022687 0.032340 -0.000726 0.010786 -0.011142 0.004822 0.005291 0.040579 0.011113 0.035055 -0.053408 -0.013253 0.116248 -0.004412 -0.050476 0.062309 -0.028420 0.007154 -0.061171 -0.017732 -0.009003 -0.009397 -0.069803 -0.021017 -0.071895 -0.018474 -0.005598 -0.055074 -0.016675 -0.010864 0.043335 0.024604 0.014858 0.040130 0.024954 0.012821 0.040179 -0.012873 -0.007608 0.080577 0.066886 0.041433 0.024888 -0.009742 -0.013743 -0.062858 -0.010499 -0.002946 -0.056496 0.057864 0.026686 -0.095499 -0.002918 0.003151 -0.013452 0.015833 0.008586 -0.008885 0.020596 0.004174 0.006273 -0.005307 0.001730 0.016074 -0.011042 -0.010813 0.013745 0.005861 -0.004472 0.067655 0.012295 -0.000201 0.033328 -0.053111 -0.014412 -0.027805 -0.021211 -0.010213 -0.037783 -0.048712 -0.022786 -0.043250 -0.036803 -0.015382 -0.020154 -0.015914 -0.011413 0.043062 0.024971 0.014354 0.038953 0.024922 0.012269 0.039946 -0.012621 -0.007723 0.081625 0.074249 0.041126 0.015930 -0.004592 -0.018231 -0.067683 -0.013502 0.002799 -0.060760 0.059761 0.029045 -0.119156 0.008094 0.012207 0.041788 -0.003502 -0.011800 0.008242 0.006941 0.010015 0.000026 0.001124 -0.006710 0.025823 -0.081593 -0.043291 -0.012329 0.083065 0.003043 0.005329 0.029901 0.067242 -0.002631 -0.079440 -0.044901 0.016914 -0.018067 0.007789 -0.077370 -0.021385 -0.026412 -0.004270 -0.062411 -0.029408 0.026561 -0.017191 -0.010896 0.042462 0.023364 0.014881 0.038361 0.023097 0.012771 0.039874 -0.014171 -0.006898 0.081875 0.077831 0.042972 0.011383 -0.004848 -0.020946 -0.064944 -0.018469 0.006328 -0.059359 0.061250 0.031293 -0.129708 0.000908 0.004747 0.049813 -0.015107 -0.015170 0.022903 -0.006741 0.010107 0.001936 0.005439 -0.004160 0.009931 -0.066801 -0.030720 -0.006613 0.039487 0.011721 -0.014796 0.000975 0.030605 -0.006353 -0.015155 -0.018301 0.028833 0.001010 -0.000159 -0.056899 -0.016117 -0.030474 -0.002307 -0.058761 -0.027701 0.013610 -0.017122 -0.011166 0.042592 0.023220 0.014613 0.038523 0.022806 0.012487 0.040409 -0.014269 -0.006983 0.082631 0.081212 0.043560 0.008741 -0.004059 -0.023375 -0.062502 -0.020862 0.008091 -0.057865 0.063193 0.032193 -0.136332 -0.002986 -0.001028 0.055734 -0.019520 -0.017250 0.031417 -0.012913 0.007220 0.003853 0.009813 -0.001493 0.001069 -0.057672 -0.022128 -0.005459 0.007777 0.020008 -0.027118 -0.016017 0.002905 -0.011338 0.024275 -0.001139 0.031499 -0.000207 0.004413 -0.040746 -0.011486 -0.033617 -0.000449 -0.055184 -0.027309 0.005341 -0.016919 -0.011214 0.042934 0.023479 0.014526 0.039479 0.023288 0.012345 0.041104 -0.013800 -0.007194 0.082587 0.079586 0.045126 0.013021 -0.007021 -0.022143 -0.056450 -0.019833 0.004758 -0.051223 0.064896 0.030443 -0.125595 -0.012685 -0.011189 0.019553 -0.009990 -0.005038 0.018813 -0.007251 0.003133 0.003938 0.004254 0.001008 -0.000692 -0.019409 -0.004618 0.019268 -0.010382 -0.004465 -0.012533 -0.030754 -0.004282 -0.002978 0.018422 0.001502 0.015077 -0.012489 0.003841 -0.027493 -0.016730 -0.026450 -0.016264 -0.036662 -0.020090 -0.002544 -0.016912 -0.010810 0.042671 0.023520 0.014885 0.039817 0.023544 0.012653 0.041213 -0.013538 -0.006948 0.082033 0.077542 0.047263 0.017154 -0.010455 -0.020325 -0.050619 -0.018899 0.001616 -0.044797 0.066461 0.029021 -0.114489 -0.024140 -0.022149 -0.021632 0.000121 0.009248 0.001790 -0.001874 -0.001217 0.004233 -0.001213 0.003851 -0.003649 0.025559 0.017624 0.046471 -0.032311 -0.032519 0.003175 -0.044919 -0.010857 0.006402 0.010740 0.004832 -0.004700 -0.024434 -0.006085 -0.000454 -0.022353 -0.018590 -0.033523 -0.016437 -0.011495 -0.011095 -0.017118 -0.010990 0.043299 0.023418 0.014663 0.040616 0.023560 0.012463 0.042020 -0.013631 -0.007317 0.082433 0.075023 0.047869 0.021726 -0.012010 -0.019037 -0.046675 -0.017664 -0.000840 -0.038970 0.064857 0.026877 -0.109118 -0.010836 -0.008042 -0.024057 0.002669 0.002985 -0.009709 -0.007553 -0.000036 0.003593 -0.005232 0.000920 -0.000223 -0.011907 -0.008184 0.006577 -0.020106 -0.017475 0.005075 -0.012518 -0.012277 0.001524 -0.022657 -0.006345 -0.021182 -0.033203 -0.012209 0.009681 -0.004592 0.001149 0.001387 -0.000499 -0.004174 -0.007996 -0.016849 -0.010897 0.043289 0.023715 0.014732 0.040754 0.023884 0.012557 0.042156 -0.013336 -0.007289 0.082377 0.074659 0.048170 0.023024 -0.012109 -0.018567 -0.045473 -0.017052 -0.001392 -0.037197 0.064633 0.026405 -0.107508 -0.008369 -0.003769 -0.023986 0.004528 0.000665 -0.012410 -0.009412 0.000582 0.003959 -0.006454 -0.000691 0.001366 -0.021634 -0.017108 -0.003863 -0.016754 -0.012957 0.006566 -0.003929 -0.011911 -0.000373 -0.032218 -0.009871 -0.024900 -0.038778 -0.013819 0.008018 0.000792 0.007166 0.011382 0.004683 -0.002006 -0.007181 -0.016473 -0.011100 0.042861 0.024091 0.014504 0.040275 0.024146 0.012432 0.041854 -0.013123 -0.007485 0.082144 0.074965 0.047306 0.022996 -0.011112 -0.018790 -0.046481 -0.016787 -0.001108 -0.038092 0.062048 0.026173 -0.109090 0.002809 0.003253 -0.011251 -0.000900 -0.006071 -0.009345 -0.009549 0.000352 0.000320 -0.005558 -0.003024 -0.000361 -0.023083 -0.014194 -0.011635 -0.012998 -0.009069 0.001489 0.002197 -0.007963 -0.004669 -0.034543 -0.014818 -0.015120 -0.041208 -0.010257 0.006980 -0.005283 0.002733 0.010996 0.000362 -0.002876 -0.003870 -0.015633 -0.010644 0.042177 0.024903 0.014845 0.039675 0.024690 0.013094 0.041691 -0.012685 -0.007068 0.081776 0.076051 0.045585 0.023022 -0.007894 -0.018684 -0.049048 -0.016569 0.001119 -0.040317 0.053449 0.026559 -0.113942 0.019903 0.022673 0.022492 -0.015964 -0.025418 0.001071 -0.009302 0.000033 -0.009617 -0.006451 -0.012260 -0.001937 -0.028089 -0.006307 -0.034119 -0.003898 -0.000960 -0.011308 0.012481 -0.001351 -0.015055 -0.043621 -0.026167 0.007837 -0.014794 -0.001385 -0.000979 -0.024368 -0.009213 0.010203 -0.012211 -0.004451 0.006379 -0.015893 -0.010596 0.041619 0.024584 0.014683 0.039500 0.023860 0.013519 0.042381 -0.013764 -0.007120 0.081784 0.076279 0.041118 0.024280 -0.003157 -0.019408 -0.052847 -0.018124 0.004836 -0.043404 0.033746 0.026008 -0.124083 0.052370 0.064484 0.087051 -0.047577 -0.066490 0.024527 -0.015500 0.000254 -0.032645 -0.008945 -0.030546 -0.005731 -0.028238 0.008695 -0.078450 0.026769 0.021642 -0.035962 0.036725 0.013189 -0.036234 -0.056236 -0.045258 0.058876 0.037605 0.013569 -0.028311 -0.064896 -0.034365 0.009836 -0.039609 -0.008213 0.027814 -0.014755 -0.009682 0.042448 0.025778 0.015780 0.040226 0.025494 0.014126 0.042345 -0.011949 -0.006140 0.082017 0.077193 0.045355 0.023785 -0.005557 -0.017977 -0.049569 -0.015989 0.003135 -0.040620 0.049207 0.027391 -0.116000 0.027678 0.032766 0.039756 -0.023101 -0.035675 0.008302 -0.010819 0.001473 -0.014935 -0.007001 -0.016320 -0.002260 -0.030004 -0.003115 -0.042658 0.003335 0.003833 -0.018335 0.018380 0.002897 -0.019069 -0.045986 -0.031613 0.021232 -0.009699 -0.006732 -0.018931 -0.033683 -0.014704 0.010270 -0.018521 -0.004798 0.011998 -0.014914 -0.009787 0.041879 0.025582 0.015605 0.039830 0.025231 0.014042 0.042006 -0.012197 -0.006280 0.081622 0.076740 0.045260 0.023345 -0.006217 -0.018272 -0.049818 -0.016499 0.002918 -0.041414 0.048288 0.026844 -0.114884 0.023823 0.028409 0.036465 -0.021963 -0.030059 0.007219 -0.006703 -0.001814 -0.014998 -0.008387 -0.015601 -0.003998 -0.018002 0.001869 -0.035451 -0.001768 0.002375 -0.018768 0.011755 -0.000813 -0.018111 -0.039182 -0.027294 0.023132 -0.009116 -0.005156 -0.012427 -0.036609 -0.017375 0.004713 -0.019862 -0.004872 0.009659 -0.015358 -0.010592 0.041652 0.025101 0.014645 0.040343 0.024641 0.013297 0.042512 -0.012777 -0.007195 0.081604 0.075815 0.044584 0.022943 -0.007805 -0.019764 -0.049473 -0.017875 0.002022 -0.042856 0.045334 0.024624 -0.110155 0.011243 0.013781 0.026792 -0.022003 -0.013607 0.008001 0.003267 -0.013546 -0.015443 -0.012636 -0.012598 -0.008488 0.013190 0.013352 -0.020052 -0.016758 -0.002034 -0.017020 -0.010775 -0.012411 -0.012851 -0.018052 -0.010952 0.028481 0.004797 0.008137 -0.009038 -0.045400 -0.025737 -0.010845 -0.023947 -0.006007 0.003892 -0.016254 -0.010600 0.040903 0.024080 0.014365 0.041257 0.023413 0.013420 0.043406 -0.013974 -0.007389 0.081312 0.073874 0.044818 0.022293 -0.011033 -0.021154 -0.048618 -0.020705 0.001866 -0.045590 0.039401 0.021811 -0.100790 -0.014482 -0.013518 0.006654 -0.020843 0.021475 0.007055 0.023697 -0.034181 -0.017839 -0.022656 -0.006481 -0.018724 0.073839 0.034128 0.012774 -0.040721 -0.008681 -0.010458 -0.055576 -0.033084 -0.006235 0.024828 0.015977 0.040086 0.028585 0.015001 0.002001 -0.063081 -0.041141 -0.041720 -0.032391 -0.006631 -0.007767 -0.016231 -0.010280 0.041047 0.024180 0.014836 0.040893 0.023606 0.013703 0.043050 -0.013812 -0.006975 0.081183 0.074330 0.045129 0.022166 -0.010177 -0.020406 -0.049067 -0.020008 0.002339 -0.045060 0.040978 0.022989 -0.103546 -0.007422 -0.004964 0.012381 -0.021374 0.009975 0.007327 0.017058 -0.027772 -0.016180 -0.018952 -0.007539 -0.016212 0.053839 0.026618 0.001246 -0.033143 -0.005811 -0.013426 -0.042866 -0.027508 -0.010010 0.009961 0.007878 0.035100 0.027952 0.010105 0.005558 -0.057879 -0.036031 -0.032223 -0.030040 -0.006287 -0.004226 -0.016364 -0.010404 0.041004 0.024029 0.014633 0.041249 0.023396 0.013630 0.043295 -0.014019 -0.007146 0.081145 0.072745 0.045038 0.022510 -0.011622 -0.020591 -0.049083 -0.020527 0.001618 -0.045237 0.040554 0.021642 -0.102403 -0.009758 -0.010491 0.006663 -0.017182 0.014905 0.004224 0.016473 -0.029837 -0.014991 -0.021842 -0.006540 -0.014796 0.042603 0.017339 -0.002269 -0.029919 -0.004504 -0.010649 -0.040479 -0.022210 -0.007288 0.013741 0.008768 0.034225 0.024020 0.010906 0.000168 -0.046617 -0.029700 -0.023911 -0.029234 -0.007055 -0.003857 -0.015952 -0.010658 0.040487 0.024471 0.014172 0.041920 0.023665 0.013550 0.043725 -0.013764 -0.007509 0.080433 0.068936 0.045049 0.022432 -0.015047 -0.021051 -0.049887 -0.021059 -0.000269 -0.046861 0.040144 0.017613 -0.098846 -0.017936 -0.027694 -0.011125 -0.008258 0.031760 -0.005651 0.018406 -0.032694 -0.009867 -0.025592 0.000568 -0.009589 0.008364 -0.012014 -0.020211 -0.021021 -0.000787 -0.008044 -0.035362 -0.010478 -0.004084 0.019557 0.010747 0.023235 0.008510 0.010095 0.014343 -0.012158 -0.010926 0.001010 -0.025903 -0.009474 -0.003419 -0.016673 -0.010459 0.039241 0.023764 0.014003 0.043031 0.022619 0.014056 0.044384 -0.014809 -0.007495 0.078789 0.059662 0.045620 0.021637 -0.023512 -0.021401 -0.052220 -0.023840 -0.003262 -0.050555 0.037656 0.010339 -0.092339 -0.038527 -0.064763 -0.044558 0.013685 0.067883 -0.028273 0.021731 -0.040864 -0.003721 -0.036595 0.010727 0.000268 -0.065132 -0.068303 -0.052761 0.001056 0.020344 0.002201 -0.026206 0.014275 -0.001202 0.019796 0.008263 0.003798 0.008638 -0.004457 0.040234 0.058241 0.029401 0.054449 -0.021554 -0.013909 -0.002401 -0.016042 -0.010315 0.039771 0.024406 0.014338 0.042609 0.023416 0.014068 0.044185 -0.014034 -0.007259 0.079577 0.064060 0.045647 0.022141 -0.019459 -0.020957 -0.051056 -0.022254 -0.001702 -0.048843 0.039144 0.013776 -0.095007 -0.030609 -0.048080 -0.028585 0.003480 0.051887 -0.017925 0.020538 -0.036571 -0.006336 -0.030618 0.006322 -0.003687 -0.033708 -0.043006 -0.039655 -0.010152 0.010141 -0.000565 -0.032204 0.001421 -0.002126 0.022710 0.008079 0.013803 0.009402 0.003201 0.024793 0.025659 0.010870 0.029794 -0.023732 -0.011862 -0.002888 -0.015845 -0.009939 0.040029 0.024655 0.014599 0.042570 0.023414 0.014622 0.044303 -0.014020 -0.006814 0.078964 0.060912 0.044380 0.021990 -0.020728 -0.020801 -0.054680 -0.023403 -0.002458 -0.048379 0.038325 0.013255 -0.104431 -0.019672 -0.031563 -0.031917 0.001076 0.023486 -0.016165 0.000999 -0.020453 -0.002261 -0.021122 0.000803 0.002978 -0.022001 -0.029060 -0.027090 0.002630 0.003681 0.003057 -0.021186 0.013017 -0.003071 0.005460 -0.006085 0.006480 -0.001732 -0.004587 0.027542 0.020287 0.012561 0.019198 -0.018050 -0.008646 0.000882 -0.015387 -0.009478 0.039928 0.025234 0.014809 0.042169 0.023483 0.015434 0.044195 -0.013955 -0.006266 0.077178 0.054085 0.041282 0.021293 -0.023527 -0.020819 -0.062486 -0.025772 -0.004531 -0.047443 0.036727 0.011752 -0.124983 0.000218 0.006157 -0.037542 -0.005992 -0.036434 -0.011179 -0.038651 0.015794 0.003877 -0.000688 -0.012460 0.017149 -0.007982 -0.007491 -0.006580 0.021911 -0.013412 0.014059 0.000325 0.035557 0.000722 -0.023204 -0.030071 -0.009639 -0.009103 -0.012865 0.034178 0.008832 0.015493 -0.003703 -0.006555 -0.002450 0.008807 -0.015162 -0.009807 0.039404 0.025410 0.014385 0.042247 0.023559 0.015148 0.044436 -0.013932 -0.006638 0.076994 0.053302 0.039723 0.019946 -0.023215 -0.025032 -0.068308 -0.029125 -0.003267 -0.052739 0.031078 0.009179 -0.131587 -0.005177 0.007146 -0.020848 -0.010986 -0.033466 -0.002480 -0.029041 0.011051 0.004047 0.002109 -0.011546 0.011779 0.006237 0.005770 0.013554 -0.004601 0.005049 0.016978 0.009119 -0.008037 0.009308 -0.003464 -0.014639 -0.000922 -0.009113 -0.006601 0.022810 -0.007501 0.007207 -0.016250 0.000502 0.004376 -0.008370 -0.014952 -0.010773 0.039232 0.025623 0.013385 0.042403 0.023711 0.014223 0.044686 -0.013858 -0.007620 0.076908 0.052917 0.037949 0.019196 -0.022825 -0.028651 -0.072141 -0.031320 -0.003056 -0.056251 0.027204 0.006660 -0.135976 -0.007803 0.008853 -0.007128 -0.011570 -0.032689 0.002877 -0.024660 0.006628 0.004936 0.003927 -0.011827 0.006486 0.014405 0.013082 0.028888 -0.021801 0.015827 0.020407 0.016874 -0.038445 0.014985 0.006376 -0.006553 0.005408 -0.009768 0.013614 0.008885 -0.018015 0.001218 -0.024273 0.005534 0.008173 -0.019529 -0.015269 -0.010607 0.038490 0.025266 0.013609 0.042613 0.023376 0.014408 0.044845 -0.014350 -0.007465 0.077036 0.052179 0.037373 0.019402 -0.023596 -0.033069 -0.076141 -0.035403 -0.000842 -0.063922 0.019048 0.002745 -0.136041 -0.013237 -0.005624 0.020629 -0.006803 -0.000138 0.005421 -0.000386 -0.010695 0.003139 -0.004559 -0.003294 0.004855 -0.007235 -0.002718 0.016505 -0.004987 0.006172 0.008139 0.011196 -0.019381 0.006894 -0.001683 -0.004241 0.007463 0.000052 0.015049 -0.007445 -0.002716 0.005985 -0.008839 -0.000892 0.002733 -0.003041 -0.014818 -0.010553 0.038007 0.025707 0.013694 0.042348 0.023842 0.014450 0.044539 -0.013897 -0.007388 0.076626 0.052543 0.037253 0.019250 -0.023276 -0.034039 -0.077272 -0.035801 -0.000371 -0.065910 0.017697 0.001853 -0.136350 -0.015858 -0.008056 0.026150 -0.006786 0.004904 0.006668 0.004495 -0.013766 0.002434 -0.006417 -0.002175 0.004046 -0.010125 -0.005946 0.014549 -0.001231 0.003786 0.005120 0.008680 -0.016410 0.004510 -0.002691 -0.003810 0.008523 -0.001027 0.018186 -0.007855 0.000966 0.006884 -0.005721 -0.002001 0.001503 0.000340 -0.014735 -0.010206 0.038341 0.025928 0.014147 0.042617 0.023939 0.014975 0.044789 -0.013924 -0.006920 0.076563 0.051314 0.036879 0.022750 -0.025895 -0.033393 -0.073386 -0.036611 -0.001969 -0.062168 0.018095 0.001739 -0.133852 -0.005159 -0.007097 0.014369 -0.003985 -0.001406 0.007356 -0.003134 -0.006077 0.003216 -0.006180 -0.001302 0.002824 -0.002005 -0.004108 0.007331 0.005206 -0.008099 0.002305 -0.004592 0.006966 -0.001508 -0.004946 -0.003149 0.001285 -0.006119 0.007234 -0.000431 0.006060 0.006101 -0.002974 -0.003257 -0.004316 0.010573 -0.014454 -0.010331 0.038434 0.026272 0.014080 0.042676 0.024231 0.014942 0.044825 -0.013684 -0.006976 0.076451 0.050804 0.036316 0.024716 -0.027213 -0.033323 -0.071222 -0.036836 -0.003291 -0.060054 0.018591 0.001355 -0.132572 0.001527 -0.005128 0.007639 -0.002841 -0.005570 0.007563 -0.007605 -0.002053 0.004831 -0.007349 -0.001989 0.002563 0.003651 -0.003720 0.004344 0.009966 -0.015217 0.001175 -0.012261 0.019325 -0.004970 -0.006274 -0.003558 -0.002201 -0.011736 0.007932 0.000884 0.009073 0.005265 -0.001464 -0.003864 -0.008060 0.016381 -0.015401 -0.010058 0.039204 0.025504 0.014564 0.043520 0.023271 0.015443 0.045714 -0.014795 -0.006464 0.076872 0.048024 0.035706 0.029645 -0.030588 -0.032922 -0.066658 -0.038691 -0.004934 -0.053935 0.017405 0.000922 -0.126036 0.002838 -0.001685 -0.002014 -0.004530 -0.007847 0.004653 -0.008295 0.000787 0.001382 -0.003808 -0.002742 -0.003384 0.000617 -0.003682 0.003630 -0.010800 0.004630 0.004834 -0.004058 -0.003942 -0.000559 0.005238 0.003003 -0.001969 0.005592 0.002772 -0.005041 0.003243 -0.000495 0.005895 -0.000767 -0.003054 0.004247 -0.015360 -0.010006 0.039080 0.025536 0.014621 0.043431 0.023307 0.015494 0.045590 -0.014760 -0.006410 0.076790 0.047652 0.035550 0.030603 -0.031099 -0.032784 -0.065794 -0.038794 -0.005386 -0.052651 0.017476 0.000835 -0.124661 0.002748 -0.001430 -0.003690 -0.005181 -0.008119 0.004251 -0.007957 0.001274 0.001261 -0.003713 -0.003223 -0.004717 0.000041 -0.003850 0.002635 -0.014454 0.009483 0.005474 -0.002882 -0.008683 0.000239 0.007415 0.003734 -0.001913 0.007599 0.002667 -0.004793 0.002354 -0.001497 0.007146 0.000075 -0.002270 0.001719 -0.015220 -0.009801 0.038486 0.025728 0.014986 0.042888 0.023432 0.015766 0.045074 -0.014690 -0.006050 0.076171 0.045706 0.035117 0.032869 -0.032236 -0.032658 -0.065300 -0.038976 -0.006338 -0.050575 0.016482 -0.000326 -0.119361 -0.002684 -0.000267 -0.008332 -0.003187 -0.001110 -0.003800 -0.002028 -0.000881 -0.002501 0.000049 -0.002149 -0.003010 -0.001326 -0.000564 0.004698 -0.005402 0.005410 0.002050 0.001238 -0.006942 -0.000665 0.002165 -0.000418 -0.005863 0.005450 -0.002996 0.009307 -0.002497 -0.004600 0.006271 -0.002003 0.003820 0.001593 -0.015184 -0.009803 0.038469 0.025758 0.014981 0.042868 0.023464 0.015759 0.045054 -0.014653 -0.006053 0.076151 0.045568 0.035061 0.033065 -0.032295 -0.032662 -0.065245 -0.038949 -0.006439 -0.050366 0.016431 -0.000449 -0.118859 -0.003348 -0.000538 -0.009260 -0.002939 -0.000345 -0.003865 -0.001722 -0.001121 -0.002777 0.000005 -0.002266 -0.002878 -0.000916 -0.000044 0.005161 -0.004826 0.005062 0.001851 0.001479 -0.006919 -0.000601 0.001765 -0.000777 -0.006130 0.005283 -0.002858 0.009612 -0.002789 -0.004818 0.006200 -0.002131 0.004230 0.001550 -0.015295 -0.009751 0.038553 0.025638 0.015022 0.042838 0.023377 0.015789 0.045056 -0.014784 -0.006051 0.076270 0.044851 0.034882 0.032785 -0.032529 -0.033017 -0.066967 -0.039259 -0.006423 -0.052326 0.015439 -0.001028 -0.120199 -0.001127 -0.000539 -0.001386 -0.001845 -0.001229 -0.002556 -0.002868 -0.000962 -0.001830 -0.002532 -0.001384 -0.000248 -0.000679 0.000400 -0.000225 0.004912 -0.007900 0.000143 -0.002019 0.006393 -0.001884 -0.006502 -0.004493 -0.001860 0.008822 0.000509 0.004841 -0.000089 -0.001799 0.004350 -0.003513 0.001578 0.004646 -0.015254 -0.009892 0.038515 0.025653 0.014856 0.042853 0.023382 0.015640 0.045078 -0.014737 -0.006184 0.076296 0.044748 0.034701 0.033082 -0.032471 -0.033254 -0.066807 -0.039241 -0.006504 -0.052271 0.015216 -0.001357 -0.120050 -0.000099 -0.000301 0.000374 -0.001055 -0.001045 -0.001294 -0.002938 -0.000919 -0.001053 -0.003173 -0.001384 0.000917 -0.000717 0.000258 -0.000702 0.007239 -0.010628 -0.000017 -0.002910 0.009121 -0.001797 -0.008475 -0.005643 -0.000809 0.007595 0.002794 -0.001461 0.000782 -0.001216 0.003986 -0.003546 0.000959 0.005164 -0.014881 -0.009928 0.038612 0.026033 0.014801 0.042890 0.023788 0.015603 0.045161 -0.014385 -0.006275 0.076429 0.044770 0.034491 0.032653 -0.032316 -0.033774 -0.068160 -0.039231 -0.006560 -0.053688 0.015007 -0.001760 -0.120941 0.000440 -0.000774 0.004760 -0.000416 -0.001137 0.000073 -0.002143 -0.001813 -0.000433 -0.003461 0.000143 0.000351 -0.001990 -0.000220 -0.003611 0.002900 -0.007802 0.000919 -0.002693 0.004618 -0.001029 -0.005512 -0.002898 0.001775 0.003748 0.004594 0.000851 0.001001 -0.000531 0.002869 -0.000658 -0.000780 0.000519</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05759"
                           xFract="0.13927047"
                           y3="0.58699"
                           yFract="0.13087498"
                           z3="5.35584"
                           zFract="0.24849364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34478"
                           xFract="0.13630366"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.53074"
                           zFract="0.24923916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64386"
                           xFract="0.63887847"
                           y3="0.59053"
                           yFract="0.13166426"
                           z3="5.51044"
                           zFract="0.24831434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93253"
                           xFract="0.63661427"
                           y3="2.85414"
                           yFract="0.63635756"
                           z3="5.68927"
                           zFract="0.24924715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21827"
                           xFract="0.28840344"
                           y3="1.26463"
                           yFract="0.28196124"
                           z3="7.49007"
                           zFract="0.34464082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50262"
                           xFract="0.28790069"
                           y3="3.50486"
                           yFract="0.78144175"
                           z3="7.74724"
                           zFract="0.34931884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80973"
                           xFract="0.78944019"
                           y3="1.26434"
                           yFract="0.28189658"
                           z3="7.64857"
                           zFract="0.34463682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08852"
                           xFract="0.78708954"
                           y3="3.51153"
                           yFract="0.78292888"
                           z3="7.90724"
                           zFract="0.34938999"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91885"
                           xFract="0.76105219"
                           y3="3.45062"
                           yFract="0.76934842"
                           z3="10.55402"
                           zFract="0.47477589"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50973"
                           xFract="0.44926262"
                           y3="2.06434"
                           yFract="0.46026416"
                           z3="8.64857"
                           zFract="0.39420149"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50973"
                           xFract="0.96713576"
                           y3="4.36434"
                           yFract="0.97307095"
                           z3="8.74857"
                           zFract="0.38353315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05824"
                           xFract="0.13929507"
                           y3="0.5879"
                           yFract="0.13107788"
                           z3="5.35577"
                           zFract="0.24848694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34366"
                           xFract="0.13615266"
                           y3="2.85376"
                           yFract="0.63627283"
                           z3="5.52801"
                           zFract="0.24911465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64311"
                           xFract="0.63878789"
                           y3="0.59004"
                           yFract="0.13155501"
                           z3="5.50776"
                           zFract="0.24819096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93395"
                           xFract="0.63683993"
                           y3="2.85458"
                           yFract="0.63645566"
                           z3="5.68842"
                           zFract="0.24920224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21966"
                           xFract="0.28855333"
                           y3="1.2657"
                           yFract="0.28219981"
                           z3="7.4955"
                           zFract="0.34489104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.28922232"
                           y3="3.50236"
                           yFract="0.78088435"
                           z3="7.74734"
                           zFract="0.34931215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80859"
                           xFract="0.78843458"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.6519"
                           zFract="0.34478531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08771"
                           xFract="0.7869918"
                           y3="3.5110"
                           yFract="0.78281072"
                           z3="7.91478"
                           zFract="0.34974872"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91689"
                           xFract="0.76079433"
                           y3="3.44953"
                           yFract="0.7691054"
                           z3="10.54556"
                           zFract="0.47438448"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5090"
                           xFract="0.44940803"
                           y3="2.06176"
                           yFract="0.45968893"
                           z3="8.64312"
                           zFract="0.39395094"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50747"
                           xFract="0.96685432"
                           y3="4.36294"
                           yFract="0.97275881"
                           z3="8.75298"
                           zFract="0.38374994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06017"
                           xFract="0.13936721"
                           y3="0.59061"
                           yFract="0.1316821"
                           z3="5.35554"
                           zFract="0.248466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3403"
                           xFract="0.13570076"
                           y3="2.85198"
                           yFract="0.63587596"
                           z3="5.51983"
                           zFract="0.24874164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64087"
                           xFract="0.6385181"
                           y3="0.58857"
                           yFract="0.13122726"
                           z3="5.49972"
                           zFract="0.24782079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9382"
                           xFract="0.63751497"
                           y3="2.8559"
                           yFract="0.63674996"
                           z3="5.68588"
                           zFract="0.24906801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22385"
                           xFract="0.28900687"
                           y3="1.26891"
                           yFract="0.28291551"
                           z3="7.51178"
                           zFract="0.34564118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52421"
                           xFract="0.29318529"
                           y3="3.49486"
                           yFract="0.77921215"
                           z3="7.74761"
                           zFract="0.34929069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80517"
                           xFract="0.78541777"
                           y3="1.29262"
                           yFract="0.28820188"
                           z3="7.66191"
                           zFract="0.34523172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08527"
                           xFract="0.78669667"
                           y3="3.50941"
                           yFract="0.78245621"
                           z3="7.9374"
                           zFract="0.35082494"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91103"
                           xFract="0.7600257"
                           y3="3.44625"
                           yFract="0.76837409"
                           z3="10.52018"
                           zFract="0.47321021"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5068"
                           xFract="0.44984455"
                           y3="2.0540"
                           yFract="0.45795876"
                           z3="8.62679"
                           zFract="0.39320029"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5007"
                           xFract="0.96601194"
                           y3="4.35874"
                           yFract="0.97182238"
                           z3="8.76623"
                           zFract="0.38440122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06402"
                           xFract="0.13951068"
                           y3="0.59602"
                           yFract="0.13288831"
                           z3="5.35509"
                           zFract="0.24842464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33357"
                           xFract="0.13479393"
                           y3="2.84843"
                           yFract="0.63508446"
                           z3="5.50347"
                           zFract="0.24799562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63637"
                           xFract="0.63797575"
                           y3="0.58562"
                           yFract="0.13056953"
                           z3="5.48364"
                           zFract="0.24708054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94671"
                           xFract="0.63886811"
                           y3="2.85853"
                           yFract="0.63733635"
                           z3="5.6808"
                           zFract="0.24879954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23222"
                           xFract="0.28991201"
                           y3="1.27533"
                           yFract="0.28434691"
                           z3="7.54436"
                           zFract="0.34714244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55658"
                           xFract="0.30110817"
                           y3="3.47987"
                           yFract="0.77586999"
                           z3="7.74816"
                           zFract="0.34924825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79835"
                           xFract="0.77939022"
                           y3="1.33502"
                           yFract="0.29765536"
                           z3="7.68191"
                           zFract="0.34612358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08039"
                           xFract="0.7861064"
                           y3="3.50623"
                           yFract="0.7817472"
                           z3="7.98265"
                           zFract="0.35297785"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89931"
                           xFract="0.75848845"
                           y3="3.43969"
                           yFract="0.76691148"
                           z3="10.46942"
                           zFract="0.47086167"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50242"
                           xFract="0.45072257"
                           y3="2.03847"
                           yFract="0.4544962"
                           z3="8.59413"
                           zFract="0.39169896"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48716"
                           xFract="0.96432608"
                           y3="4.35035"
                           yFract="0.96995175"
                           z3="8.79273"
                           zFract="0.38570376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06484"
                           xFract="0.13954149"
                           y3="0.59717"
                           yFract="0.13314471"
                           z3="5.35499"
                           zFract="0.24841564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33214"
                           xFract="0.13460187"
                           y3="2.84767"
                           yFract="0.63491501"
                           z3="5.50001"
                           zFract="0.24783788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63542"
                           xFract="0.63786095"
                           y3="0.5850"
                           yFract="0.13043129"
                           z3="5.48024"
                           zFract="0.24692401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94851"
                           xFract="0.63915391"
                           y3="2.85909"
                           yFract="0.63746121"
                           z3="5.67972"
                           zFract="0.24874249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2340"
                           xFract="0.2901051"
                           y3="1.27669"
                           yFract="0.28465013"
                           z3="7.55125"
                           zFract="0.3474599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56343"
                           xFract="0.30278454"
                           y3="3.4767"
                           yFract="0.77516321"
                           z3="7.74828"
                           zFract="0.34923944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7969"
                           xFract="0.77811256"
                           y3="1.3440"
                           yFract="0.29965753"
                           z3="7.68615"
                           zFract="0.34631268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07936"
                           xFract="0.78598168"
                           y3="3.50556"
                           yFract="0.78159782"
                           z3="7.99222"
                           zFract="0.35343316"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89683"
                           xFract="0.75816337"
                           y3="3.4383"
                           yFract="0.76660156"
                           z3="10.45868"
                           zFract="0.47036476"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5015"
                           xFract="0.45090899"
                           y3="2.03519"
                           yFract="0.45376489"
                           z3="8.58722"
                           zFract="0.39138129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48429"
                           xFract="0.96396892"
                           y3="4.34857"
                           yFract="0.96955488"
                           z3="8.79834"
                           zFract="0.38597953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06433"
                           xFract="0.1392241"
                           y3="0.59914"
                           yFract="0.13358394"
                           z3="5.36097"
                           zFract="0.24869577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33012"
                           xFract="0.13430908"
                           y3="2.84679"
                           yFract="0.6347188"
                           z3="5.49905"
                           zFract="0.24779991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63512"
                           xFract="0.6378396"
                           y3="0.58467"
                           yFract="0.13035772"
                           z3="5.48086"
                           zFract="0.24695466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95238"
                           xFract="0.63973661"
                           y3="2.86058"
                           yFract="0.63779341"
                           z3="5.67754"
                           zFract="0.24862605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23342"
                           xFract="0.28991411"
                           y3="1.2774"
                           yFract="0.28480843"
                           z3="7.56183"
                           zFract="0.34795923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56353"
                           xFract="0.30103021"
                           y3="3.49267"
                           yFract="0.77872387"
                           z3="7.74742"
                           zFract="0.34917193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80573"
                           xFract="0.78029944"
                           y3="1.33968"
                           yFract="0.29869435"
                           z3="7.69553"
                           zFract="0.34673668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08746"
                           xFract="0.78703232"
                           y3="3.5102"
                           yFract="0.78263235"
                           z3="8.00985"
                           zFract="0.35423329"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88389"
                           xFract="0.75641914"
                           y3="3.43148"
                           yFract="0.76508098"
                           z3="10.43766"
                           zFract="0.46942241"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49502"
                           xFract="0.45086235"
                           y3="2.02433"
                           yFract="0.45134355"
                           z3="8.57627"
                           zFract="0.39090184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48616"
                           xFract="0.96435821"
                           y3="4.34832"
                           yFract="0.96949914"
                           z3="8.79977"
                           zFract="0.38604197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06293"
                           xFract="0.13835815"
                           y3="0.6045"
                           yFract="0.134779"
                           z3="5.37719"
                           zFract="0.24945563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32461"
                           xFract="0.13351039"
                           y3="2.84439"
                           yFract="0.6341837"
                           z3="5.49645"
                           zFract="0.24769723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63431"
                           xFract="0.63778185"
                           y3="0.58378"
                           yFract="0.13015928"
                           z3="5.48257"
                           zFract="0.24703911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96288"
                           xFract="0.64131454"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.67162"
                           zFract="0.24830983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23186"
                           xFract="0.28939928"
                           y3="1.27932"
                           yFract="0.28523652"
                           z3="7.59057"
                           zFract="0.3493156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56382"
                           xFract="0.29627173"
                           y3="3.53602"
                           yFract="0.78838916"
                           z3="7.74508"
                           zFract="0.34898836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82972"
                           xFract="0.78624017"
                           y3="1.32795"
                           yFract="0.29607903"
                           z3="7.72102"
                           zFract="0.34788889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10944"
                           xFract="0.78988231"
                           y3="3.5228"
                           yFract="0.78544164"
                           z3="8.05773"
                           zFract="0.35640634"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84875"
                           xFract="0.75168354"
                           y3="3.41295"
                           yFract="0.76094954"
                           z3="10.38059"
                           zFract="0.46686393"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47745"
                           xFract="0.45073856"
                           y3="1.99486"
                           yFract="0.44477294"
                           z3="8.54652"
                           zFract="0.38959906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49122"
                           xFract="0.96541087"
                           y3="4.34765"
                           yFract="0.96934976"
                           z3="8.80363"
                           zFract="0.38621049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06316"
                           xFract="0.13850035"
                           y3="0.60362"
                           yFract="0.1345828"
                           z3="5.37453"
                           zFract="0.24933102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32551"
                           xFract="0.13364107"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.49688"
                           zFract="0.24771426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63444"
                           xFract="0.63779143"
                           y3="0.58392"
                           yFract="0.1301905"
                           z3="5.48229"
                           zFract="0.2470253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96116"
                           xFract="0.64105643"
                           y3="2.86398"
                           yFract="0.63855148"
                           z3="5.67259"
                           zFract="0.24836165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23211"
                           xFract="0.28948315"
                           y3="1.2790"
                           yFract="0.28516517"
                           z3="7.58587"
                           zFract="0.34909381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56377"
                           xFract="0.2970495"
                           y3="3.52893"
                           yFract="0.78680838"
                           z3="7.74546"
                           zFract="0.34901826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82579"
                           xFract="0.78526714"
                           y3="1.32987"
                           yFract="0.29650712"
                           z3="7.71686"
                           zFract="0.34770088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10585"
                           xFract="0.78941704"
                           y3="3.52074"
                           yFract="0.78498234"
                           z3="8.04991"
                           zFract="0.35605143"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8545"
                           xFract="0.75245866"
                           y3="3.41598"
                           yFract="0.76162511"
                           z3="10.38992"
                           zFract="0.46728218"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48032"
                           xFract="0.4507581"
                           y3="1.99968"
                           yFract="0.4458476"
                           z3="8.55139"
                           zFract="0.38981234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4904"
                           xFract="0.96524012"
                           y3="4.34776"
                           yFract="0.96937429"
                           z3="8.8030"
                           zFract="0.38618297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06186"
                           xFract="0.13812463"
                           y3="0.60474"
                           yFract="0.13483251"
                           z3="5.38031"
                           zFract="0.24960542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32694"
                           xFract="0.13386755"
                           y3="2.84523"
                           yFract="0.63437099"
                           z3="5.50416"
                           zFract="0.24805263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63593"
                           xFract="0.63786181"
                           y3="0.58588"
                           yFract="0.1306275"
                           z3="5.4921"
                           zFract="0.24748026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96132"
                           xFract="0.6410285"
                           y3="2.86451"
                           yFract="0.63866965"
                           z3="5.67749"
                           zFract="0.24859133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23255"
                           xFract="0.28935942"
                           y3="1.28088"
                           yFract="0.28558433"
                           z3="7.58874"
                           zFract="0.34922472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56558"
                           xFract="0.29633434"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="7.74319"
                           zFract="0.34888999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83669"
                           xFract="0.78766652"
                           y3="1.32724"
                           yFract="0.29592073"
                           z3="7.72048"
                           zFract="0.34784451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11448"
                           xFract="0.7905235"
                           y3="3.5258"
                           yFract="0.78611052"
                           z3="8.04104"
                           zFract="0.35559986"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82825"
                           xFract="0.74896974"
                           y3="3.4017"
                           yFract="0.75844125"
                           z3="10.39248"
                           zFract="0.46750248"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47286"
                           xFract="0.44993448"
                           y3="1.99411"
                           yFract="0.44460572"
                           z3="8.54104"
                           zFract="0.38935517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50052"
                           xFract="0.96680012"
                           y3="4.35133"
                           yFract="0.97017025"
                           z3="8.8028"
                           zFract="0.38613837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05797"
                           xFract="0.13699941"
                           y3="0.6081"
                           yFract="0.13558166"
                           z3="5.39762"
                           zFract="0.25042719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33122"
                           xFract="0.13454507"
                           y3="2.84658"
                           yFract="0.63467198"
                           z3="5.52601"
                           zFract="0.24906824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64038"
                           xFract="0.6380713"
                           y3="0.59174"
                           yFract="0.13193404"
                           z3="5.52152"
                           zFract="0.24884478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9618"
                           xFract="0.64094582"
                           y3="2.86609"
                           yFract="0.63902192"
                           z3="5.69218"
                           zFract="0.24927994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23386"
                           xFract="0.28898629"
                           y3="1.28652"
                           yFract="0.28684182"
                           z3="7.59735"
                           zFract="0.34961748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57102"
                           xFract="0.29418967"
                           y3="3.5673"
                           yFract="0.79536333"
                           z3="7.73637"
                           zFract="0.34850467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86938"
                           xFract="0.79486273"
                           y3="1.31935"
                           yFract="0.29416158"
                           z3="7.73135"
                           zFract="0.34827587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14038"
                           xFract="0.79384369"
                           y3="3.54099"
                           yFract="0.78949727"
                           z3="8.01444"
                           zFract="0.35424558"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.74949"
                           xFract="0.73850105"
                           y3="3.35886"
                           yFract="0.74888966"
                           z3="10.40014"
                           zFract="0.46816245"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45047"
                           xFract="0.44745836"
                           y3="1.97743"
                           yFract="0.44088675"
                           z3="8.50998"
                           zFract="0.38798317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5309"
                           xFract="0.97148509"
                           y3="4.36203"
                           yFract="0.97255592"
                           z3="8.80218"
                           zFract="0.38600361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05974"
                           xFract="0.13711726"
                           y3="0.61012"
                           yFract="0.13603203"
                           z3="5.39583"
                           zFract="0.25033431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33419"
                           xFract="0.13500375"
                           y3="2.84762"
                           yFract="0.63490386"
                           z3="5.53082"
                           zFract="0.24928472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64175"
                           xFract="0.63803518"
                           y3="0.59445"
                           yFract="0.13253826"
                           z3="5.5290"
                           zFract="0.24918897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96203"
                           xFract="0.64083479"
                           y3="2.86749"
                           yFract="0.63933406"
                           z3="5.69741"
                           zFract="0.24952353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23692"
                           xFract="0.28930133"
                           y3="1.28901"
                           yFract="0.28739699"
                           z3="7.59757"
                           zFract="0.34961487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58354"
                           xFract="0.29745978"
                           y3="3.55965"
                           yFract="0.79365769"
                           z3="7.73786"
                           zFract="0.34855157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87275"
                           xFract="0.79403823"
                           y3="1.33264"
                           yFract="0.29712471"
                           z3="7.73671"
                           zFract="0.34849667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14508"
                           xFract="0.79428587"
                           y3="3.54519"
                           yFract="0.7904337"
                           z3="8.01014"
                           zFract="0.35402226"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.71202"
                           xFract="0.73348048"
                           y3="3.33884"
                           yFract="0.74442601"
                           z3="10.39274"
                           zFract="0.4679551"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44808"
                           xFract="0.44698186"
                           y3="1.97756"
                           yFract="0.44091574"
                           z3="8.49869"
                           zFract="0.38745753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.54069"
                           xFract="0.9730768"
                           y3="4.36474"
                           yFract="0.97316014"
                           z3="8.81025"
                           zFract="0.38635133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06388"
                           xFract="0.13739565"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.39165"
                           zFract="0.25011743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34112"
                           xFract="0.13607475"
                           y3="2.85004"
                           yFract="0.63544342"
                           z3="5.54202"
                           zFract="0.24978876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64492"
                           xFract="0.63794612"
                           y3="0.60077"
                           yFract="0.13394736"
                           z3="5.54642"
                           zFract="0.24999062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96255"
                           xFract="0.64057437"
                           y3="2.87074"
                           yFract="0.64005868"
                           z3="5.70958"
                           zFract="0.25009041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24404"
                           xFract="0.29003367"
                           y3="1.29481"
                           yFract="0.28869016"
                           z3="7.59808"
                           zFract="0.34960868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61271"
                           xFract="0.30507943"
                           y3="3.54182"
                           yFract="0.78968233"
                           z3="7.74134"
                           zFract="0.34866126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88059"
                           xFract="0.79211767"
                           y3="1.36358"
                           yFract="0.30402308"
                           z3="7.74919"
                           zFract="0.3490108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15605"
                           xFract="0.79531717"
                           y3="3.5550"
                           yFract="0.79262093"
                           z3="8.00013"
                           zFract="0.35350225"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.62471"
                           xFract="0.72178086"
                           y3="3.2922"
                           yFract="0.73402718"
                           z3="10.3755"
                           zFract="0.46747207"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4425"
                           xFract="0.44586977"
                           y3="1.97786"
                           yFract="0.44098263"
                           z3="8.47238"
                           zFract="0.38623263"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5635"
                           xFract="0.97678583"
                           y3="4.37105"
                           yFract="0.97456701"
                           z3="8.82905"
                           zFract="0.38716139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07215"
                           xFract="0.13794938"
                           y3="0.62423"
                           yFract="0.13917799"
                           z3="5.3833"
                           zFract="0.24968416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.13821371"
                           y3="2.85489"
                           yFract="0.63652478"
                           z3="5.56441"
                           zFract="0.25079638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65127"
                           xFract="0.63777104"
                           y3="0.6134"
                           yFract="0.13676334"
                           z3="5.58126"
                           zFract="0.25159389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96361"
                           xFract="0.6400574"
                           y3="2.87724"
                           yFract="0.64150792"
                           z3="5.73392"
                           zFract="0.25122412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25829"
                           xFract="0.29150029"
                           y3="1.30641"
                           yFract="0.29127649"
                           z3="7.5991"
                           zFract="0.34959628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67105"
                           xFract="0.32031761"
                           y3="3.50617"
                           yFract="0.78173382"
                           z3="7.7483"
                           zFract="0.34888062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89628"
                           xFract="0.78827625"
                           y3="1.42548"
                           yFract="0.31782427"
                           z3="7.77417"
                           zFract="0.35003995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17797"
                           xFract="0.79737813"
                           y3="3.5746"
                           yFract="0.79699094"
                           z3="7.9801"
                           zFract="0.35246186"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.45009"
                           xFract="0.69838273"
                           y3="3.19891"
                           yFract="0.71322729"
                           z3="10.34101"
                           zFract="0.46650555"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43134"
                           xFract="0.44364558"
                           y3="1.97846"
                           yFract="0.4411164"
                           z3="8.41977"
                           zFract="0.38378329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.60913"
                           xFract="0.98420694"
                           y3="4.38366"
                           yFract="0.97737853"
                           z3="8.86664"
                           zFract="0.38878101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06578"
                           xFract="0.13752197"
                           y3="0.61699"
                           yFract="0.13756377"
                           z3="5.38973"
                           zFract="0.2500178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34431"
                           xFract="0.13656708"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.54718"
                           zFract="0.25002098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64638"
                           xFract="0.63790519"
                           y3="0.60368"
                           yFract="0.13459618"
                           z3="5.55445"
                           zFract="0.25036016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9628"
                           xFract="0.64045722"
                           y3="2.87223"
                           yFract="0.64039089"
                           z3="5.71519"
                           zFract="0.25035171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24733"
                           xFract="0.29037319"
                           y3="1.29748"
                           yFract="0.28928546"
                           z3="7.59832"
                           zFract="0.34960604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62615"
                           xFract="0.30858959"
                           y3="3.53361"
                           yFract="0.78785183"
                           z3="7.74294"
                           zFract="0.34871163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8842"
                           xFract="0.79123073"
                           y3="1.37785"
                           yFract="0.30720471"
                           z3="7.75495"
                           zFract="0.34924814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1611"
                           xFract="0.79579259"
                           y3="3.55951"
                           yFract="0.79362648"
                           z3="7.99551"
                           zFract="0.35326232"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.58447"
                           xFract="0.71638914"
                           y3="3.2707"
                           yFract="0.72923355"
                           z3="10.36755"
                           zFract="0.46724925"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43993"
                           xFract="0.44535736"
                           y3="1.9780"
                           yFract="0.44101384"
                           z3="8.46026"
                           zFract="0.38566836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.57402"
                           xFract="0.97849758"
                           y3="4.37395"
                           yFract="0.9752136"
                           z3="8.83771"
                           zFract="0.3875345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06789"
                           xFract="0.13773331"
                           y3="0.61876"
                           yFract="0.1379584"
                           z3="5.38698"
                           zFract="0.24987909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.13683359"
                           y3="2.85306"
                           yFract="0.63611676"
                           z3="5.54778"
                           zFract="0.25003897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64818"
                           xFract="0.63801551"
                           y3="0.60582"
                           yFract="0.13507331"
                           z3="5.55667"
                           zFract="0.25045606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96537"
                           xFract="0.64072307"
                           y3="2.87431"
                           yFract="0.64085465"
                           z3="5.71504"
                           zFract="0.25033375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24539"
                           xFract="0.29013252"
                           y3="1.29627"
                           yFract="0.28901568"
                           z3="7.59454"
                           zFract="0.34943544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63176"
                           xFract="0.30969305"
                           y3="3.53344"
                           yFract="0.78781393"
                           z3="7.74908"
                           zFract="0.34898523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88925"
                           xFract="0.79182832"
                           y3="1.38126"
                           yFract="0.307965"
                           z3="7.76311"
                           zFract="0.34961261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1690"
                           xFract="0.79663353"
                           y3="3.56569"
                           yFract="0.79500437"
                           z3="7.99944"
                           zFract="0.3534145"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.54778"
                           xFract="0.71151047"
                           y3="3.25076"
                           yFract="0.72478774"
                           z3="10.35125"
                           zFract="0.46661988"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44087"
                           xFract="0.44527143"
                           y3="1.98041"
                           yFract="0.44155117"
                           z3="8.4564"
                           zFract="0.38547962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5838"
                           xFract="0.98002627"
                           y3="4.37721"
                           yFract="0.97594044"
                           z3="8.84278"
                           zFract="0.38773989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07421"
                           xFract="0.13836319"
                           y3="0.62409"
                           yFract="0.13914678"
                           z3="5.37874"
                           zFract="0.24946344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35418"
                           xFract="0.13763006"
                           y3="2.85877"
                           yFract="0.63738986"
                           z3="5.54958"
                           zFract="0.25009295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65356"
                           xFract="0.63834371"
                           y3="0.61223"
                           yFract="0.13650248"
                           z3="5.56332"
                           zFract="0.25074338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97308"
                           xFract="0.64152394"
                           y3="2.88052"
                           yFract="0.64223923"
                           z3="5.71458"
                           zFract="0.25027944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23957"
                           xFract="0.2894105"
                           y3="1.29264"
                           yFract="0.28820634"
                           z3="7.5832"
                           zFract="0.34892362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64857"
                           xFract="0.31299844"
                           y3="3.53294"
                           yFract="0.78770245"
                           z3="7.76748"
                           zFract="0.34980511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9044"
                           xFract="0.79362109"
                           y3="1.39149"
                           yFract="0.31024588"
                           z3="7.78759"
                           zFract="0.35070603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19271"
                           xFract="0.79915716"
                           y3="3.58424"
                           yFract="0.79914027"
                           z3="8.01122"
                           zFract="0.35387053"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.4377"
                           xFract="0.69687366"
                           y3="3.19093"
                           yFract="0.71144808"
                           z3="10.30236"
                           zFract="0.4647323"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44369"
                           xFract="0.44501142"
                           y3="1.98766"
                           yFract="0.44316763"
                           z3="8.44483"
                           zFract="0.38491386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.61317"
                           xFract="0.98461705"
                           y3="4.3870"
                           yFract="0.97812322"
                           z3="8.8580"
                           zFract="0.3883564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08685"
                           xFract="0.13962406"
                           y3="0.63474"
                           yFract="0.1415213"
                           z3="5.36225"
                           zFract="0.24863169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36898"
                           xFract="0.13922411"
                           y3="2.87018"
                           yFract="0.63993383"
                           z3="5.55319"
                           zFract="0.2502014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66432"
                           xFract="0.63900011"
                           y3="0.62505"
                           yFract="0.13936082"
                           z3="5.57664"
                           zFract="0.25131895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9885"
                           xFract="0.64312346"
                           y3="2.89296"
                           yFract="0.64501284"
                           z3="5.71367"
                           zFract="0.25017126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22795"
                           xFract="0.28796921"
                           y3="1.28539"
                           yFract="0.28658988"
                           z3="7.56052"
                           zFract="0.3478999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6822"
                           xFract="0.31961005"
                           y3="3.53195"
                           yFract="0.78748172"
                           z3="7.80428"
                           zFract="0.35144483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9347"
                           xFract="0.79720551"
                           y3="1.41196"
                           yFract="0.31480986"
                           z3="7.83656"
                           zFract="0.35289333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24013"
                           xFract="0.80420552"
                           y3="3.62133"
                           yFract="0.80740984"
                           z3="8.03477"
                           zFract="0.35478212"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21755"
                           xFract="0.66760087"
                           y3="3.07128"
                           yFract="0.68477098"
                           z3="10.20457"
                           zFract="0.46095662"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44932"
                           xFract="0.44449057"
                           y3="2.00215"
                           yFract="0.44639831"
                           z3="8.42169"
                           zFract="0.38378237"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.6719"
                           xFract="0.99379888"
                           y3="4.40656"
                           yFract="0.9824843"
                           z3="8.88844"
                           zFract="0.3895895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08296"
                           xFract="0.13923629"
                           y3="0.63146"
                           yFract="0.14078999"
                           z3="5.36732"
                           zFract="0.24888744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36443"
                           xFract="0.13873429"
                           y3="2.86667"
                           yFract="0.63915124"
                           z3="5.55208"
                           zFract="0.25016805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6610"
                           xFract="0.63879696"
                           y3="0.6211"
                           yFract="0.13848013"
                           z3="5.57254"
                           zFract="0.25114181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98376"
                           xFract="0.64263245"
                           y3="2.88913"
                           yFract="0.64415891"
                           z3="5.71395"
                           zFract="0.25020454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23152"
                           xFract="0.28841173"
                           y3="1.28762"
                           yFract="0.28708708"
                           z3="7.5675"
                           zFract="0.34821498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67185"
                           xFract="0.31757578"
                           y3="3.53225"
                           yFract="0.78754861"
                           z3="7.79295"
                           zFract="0.35093999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92537"
                           xFract="0.79610145"
                           y3="1.40566"
                           yFract="0.31340522"
                           z3="7.82149"
                           zFract="0.35222023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22553"
                           xFract="0.80265125"
                           y3="3.60991"
                           yFract="0.80486364"
                           z3="8.02752"
                           zFract="0.35450149"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.2853"
                           xFract="0.67660849"
                           y3="3.10811"
                           yFract="0.69298257"
                           z3="10.23466"
                           zFract="0.46211834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44759"
                           xFract="0.44465145"
                           y3="1.99769"
                           yFract="0.44540391"
                           z3="8.42881"
                           zFract="0.38413051"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.65382"
                           xFract="0.99097209"
                           y3="4.40054"
                           yFract="0.98114209"
                           z3="8.87907"
                           zFract="0.38920994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0807"
                           xFract="0.13901816"
                           y3="0.62949"
                           yFract="0.14035076"
                           z3="5.37161"
                           zFract="0.24909952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3655"
                           xFract="0.13845914"
                           y3="2.87101"
                           yFract="0.64011888"
                           z3="5.54616"
                           zFract="0.24987859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66643"
                           xFract="0.63981008"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.5622"
                           zFract="0.25063807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98896"
                           xFract="0.64360111"
                           y3="2.88946"
                           yFract="0.64423248"
                           z3="5.71171"
                           zFract="0.25008337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23944"
                           xFract="0.28952974"
                           y3="1.29134"
                           yFract="0.28791649"
                           z3="7.55959"
                           zFract="0.34781296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66139"
                           xFract="0.31326456"
                           y3="3.55286"
                           yFract="0.7921438"
                           z3="7.7962"
                           zFract="0.35108898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92901"
                           xFract="0.798691"
                           y3="1.38868"
                           yFract="0.30961936"
                           z3="7.82374"
                           zFract="0.35234417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23607"
                           xFract="0.80434131"
                           y3="3.61304"
                           yFract="0.8055615"
                           z3="8.03521"
                           zFract="0.35482843"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.27307"
                           xFract="0.67504261"
                           y3="3.10092"
                           yFract="0.69137949"
                           z3="10.21802"
                           zFract="0.46138107"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4379"
                           xFract="0.44381097"
                           y3="1.98839"
                           yFract="0.44333039"
                           z3="8.43648"
                           zFract="0.38453564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.65143"
                           xFract="0.99034899"
                           y3="4.40199"
                           yFract="0.98146538"
                           z3="8.88137"
                           zFract="0.38932286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07886"
                           xFract="0.13884124"
                           y3="0.62788"
                           yFract="0.1399918"
                           z3="5.37512"
                           zFract="0.24927301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36638"
                           xFract="0.13823611"
                           y3="2.87455"
                           yFract="0.64090816"
                           z3="5.54132"
                           zFract="0.24964193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67087"
                           xFract="0.64063959"
                           y3="0.62169"
                           yFract="0.13861168"
                           z3="5.55375"
                           zFract="0.25022641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99321"
                           xFract="0.64439277"
                           y3="2.88973"
                           yFract="0.64429268"
                           z3="5.70988"
                           zFract="0.24998437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24591"
                           xFract="0.29044295"
                           y3="1.29438"
                           yFract="0.28859429"
                           z3="7.55312"
                           zFract="0.34748416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65284"
                           xFract="0.3097402"
                           y3="3.56971"
                           yFract="0.79590067"
                           z3="7.79886"
                           zFract="0.35121093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93198"
                           xFract="0.80080673"
                           y3="1.3748"
                           yFract="0.30652469"
                           z3="7.82559"
                           zFract="0.35244601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24467"
                           xFract="0.80571962"
                           y3="3.6156"
                           yFract="0.80613228"
                           z3="8.0415"
                           zFract="0.35509591"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.26306"
                           xFract="0.67375932"
                           y3="3.09505"
                           yFract="0.69007072"
                           z3="10.20442"
                           zFract="0.46077853"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.42998"
                           xFract="0.44312388"
                           y3="1.98079"
                           yFract="0.4416359"
                           z3="8.44275"
                           zFract="0.38486682"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.64948"
                           xFract="0.98984095"
                           y3="4.40317"
                           yFract="0.98172847"
                           z3="8.88325"
                           zFract="0.38941515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07844"
                           xFract="0.13892886"
                           y3="0.62636"
                           yFract="0.1396529"
                           z3="5.37939"
                           zFract="0.24947809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36869"
                           xFract="0.13833507"
                           y3="2.87768"
                           yFract="0.64160602"
                           z3="5.53465"
                           zFract="0.24931555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67597"
                           xFract="0.64151117"
                           y3="0.62272"
                           yFract="0.13884132"
                           z3="5.54034"
                           zFract="0.2495777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99657"
                           xFract="0.64506235"
                           y3="2.88955"
                           yFract="0.64425255"
                           z3="5.71382"
                           zFract="0.25016074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26005"
                           xFract="0.29229701"
                           y3="1.3023"
                           yFract="0.29036012"
                           z3="7.53912"
                           zFract="0.34677003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65392"
                           xFract="0.30981128"
                           y3="3.57095"
                           yFract="0.79617714"
                           z3="7.79914"
                           zFract="0.35121895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92561"
                           xFract="0.79930979"
                           y3="1.37719"
                           yFract="0.30705756"
                           z3="7.82251"
                           zFract="0.35231518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24628"
                           xFract="0.80637629"
                           y3="3.61249"
                           yFract="0.80543887"
                           z3="8.04304"
                           zFract="0.35516907"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.25673"
                           xFract="0.67317194"
                           y3="3.08932"
                           yFract="0.68879316"
                           z3="10.18778"
                           zFract="0.46002179"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.42181"
                           xFract="0.44236513"
                           y3="1.9734"
                           yFract="0.43998823"
                           z3="8.45055"
                           zFract="0.3852705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.63776"
                           xFract="0.98776283"
                           y3="4.40148"
                           yFract="0.98135167"
                           z3="8.89752"
                           zFract="0.39012462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07799"
                           xFract="0.139024"
                           y3="0.62472"
                           yFract="0.13928724"
                           z3="5.38399"
                           zFract="0.24969902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37119"
                           xFract="0.13844412"
                           y3="2.88105"
                           yFract="0.6423574"
                           z3="5.52747"
                           zFract="0.24896418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68147"
                           xFract="0.6424512"
                           y3="0.62383"
                           yFract="0.13908881"
                           z3="5.52588"
                           zFract="0.24887819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0002"
                           xFract="0.64578634"
                           y3="2.88935"
                           yFract="0.64420796"
                           z3="5.71808"
                           zFract="0.25035146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27528"
                           xFract="0.29429406"
                           y3="1.31083"
                           yFract="0.29226197"
                           z3="7.52404"
                           zFract="0.34600083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65509"
                           xFract="0.30988865"
                           y3="3.57229"
                           yFract="0.7964759"
                           z3="7.79944"
                           zFract="0.35122748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91876"
                           xFract="0.79769894"
                           y3="1.37977"
                           yFract="0.30763279"
                           z3="7.81919"
                           zFract="0.3521741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24801"
                           xFract="0.80708169"
                           y3="3.60915"
                           yFract="0.80469419"
                           z3="8.04471"
                           zFract="0.3552484"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.24991"
                           xFract="0.67253869"
                           y3="3.08315"
                           yFract="0.6874175"
                           z3="10.16986"
                           zFract="0.45920685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.41302"
                           xFract="0.44154982"
                           y3="1.96544"
                           yFract="0.43821347"
                           z3="8.45896"
                           zFract="0.38570569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.62513"
                           xFract="0.98552432"
                           y3="4.39965"
                           yFract="0.98094365"
                           z3="8.91289"
                           zFract="0.39088881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07786"
                           xFract="0.13905107"
                           y3="0.62425"
                           yFract="0.13918245"
                           z3="5.38531"
                           zFract="0.24976242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3719"
                           xFract="0.13847254"
                           y3="2.88203"
                           yFract="0.6425759"
                           z3="5.5254"
                           zFract="0.24886289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68305"
                           xFract="0.64272112"
                           y3="0.62415"
                           yFract="0.13916016"
                           z3="5.52173"
                           zFract="0.24867742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00124"
                           xFract="0.64599407"
                           y3="2.88929"
                           yFract="0.64419458"
                           z3="5.7193"
                           zFract="0.25040608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27966"
                           xFract="0.29486762"
                           y3="1.31329"
                           yFract="0.29281045"
                           z3="7.5197"
                           zFract="0.34577945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65542"
                           xFract="0.30990913"
                           y3="3.57268"
                           yFract="0.79656286"
                           z3="7.79952"
                           zFract="0.35122965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91679"
                           xFract="0.7972359"
                           y3="1.38051"
                           yFract="0.30779778"
                           z3="7.81823"
                           zFract="0.35213328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24851"
                           xFract="0.80728609"
                           y3="3.60818"
                           yFract="0.80447792"
                           z3="8.04519"
                           zFract="0.3552712"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.24795"
                           xFract="0.67235634"
                           y3="3.08138"
                           yFract="0.68702287"
                           z3="10.16471"
                           zFract="0.45897265"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.41048"
                           xFract="0.4413131"
                           y3="1.96315"
                           yFract="0.43770289"
                           z3="8.46137"
                           zFract="0.38583047"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.6215"
                           xFract="0.98488029"
                           y3="4.39913"
                           yFract="0.98082771"
                           z3="8.91731"
                           zFract="0.39110855"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08232"
                           xFract="0.13980003"
                           y3="0.62527"
                           yFract="0.13940987"
                           z3="5.38613"
                           zFract="0.24978651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37558"
                           xFract="0.13911624"
                           y3="2.88264"
                           yFract="0.6427119"
                           z3="5.52148"
                           zFract="0.24866643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68457"
                           xFract="0.64293946"
                           y3="0.62483"
                           yFract="0.13931177"
                           z3="5.51551"
                           zFract="0.24837863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00217"
                           xFract="0.64601505"
                           y3="2.89072"
                           yFract="0.64451341"
                           z3="5.72407"
                           zFract="0.25062591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27927"
                           xFract="0.29478556"
                           y3="1.31335"
                           yFract="0.29282383"
                           z3="7.49746"
                           zFract="0.34473187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65336"
                           xFract="0.30968302"
                           y3="3.57113"
                           yFract="0.79621727"
                           z3="7.8067"
                           zFract="0.35157671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91503"
                           xFract="0.79689342"
                           y3="1.38053"
                           yFract="0.30780224"
                           z3="7.81788"
                           zFract="0.35212182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25042"
                           xFract="0.80772309"
                           y3="3.60757"
                           yFract="0.80434191"
                           z3="8.03162"
                           zFract="0.35462689"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.23892"
                           xFract="0.67132804"
                           y3="3.07492"
                           yFract="0.68558255"
                           z3="10.16319"
                           zFract="0.45893782"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.40932"
                           xFract="0.44103219"
                           y3="1.96366"
                           yFract="0.4378166"
                           z3="8.47074"
                           zFract="0.38627476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.61294"
                           xFract="0.98340754"
                           y3="4.39749"
                           yFract="0.98046206"
                           z3="8.92487"
                           zFract="0.39149244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0850"
                           xFract="0.1402493"
                           y3="0.62589"
                           yFract="0.13954811"
                           z3="5.38662"
                           zFract="0.24980084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37779"
                           xFract="0.13950241"
                           y3="2.88301"
                           yFract="0.6427944"
                           z3="5.51913"
                           zFract="0.24854863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68548"
                           xFract="0.64306985"
                           y3="0.62524"
                           yFract="0.13940318"
                           z3="5.51179"
                           zFract="0.24819992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00273"
                           xFract="0.64602891"
                           y3="2.89157"
                           yFract="0.64470293"
                           z3="5.72693"
                           zFract="0.25075773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27904"
                           xFract="0.29473665"
                           y3="1.31339"
                           yFract="0.29283274"
                           z3="7.48413"
                           zFract="0.34410396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65213"
                           xFract="0.30954963"
                           y3="3.57019"
                           yFract="0.79600769"
                           z3="7.8110"
                           zFract="0.35178457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91398"
                           xFract="0.7966882"
                           y3="1.38055"
                           yFract="0.3078067"
                           z3="7.81767"
                           zFract="0.35211492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25156"
                           xFract="0.80798458"
                           y3="3.6072"
                           yFract="0.80425942"
                           z3="8.02348"
                           zFract="0.35424042"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.23351"
                           xFract="0.67071083"
                           y3="3.07106"
                           yFract="0.68472192"
                           z3="10.16228"
                           zFract="0.45891697"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.40861"
                           xFract="0.4408605"
                           y3="1.96397"
                           yFract="0.43788572"
                           z3="8.47637"
                           zFract="0.38654174"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.6078"
                           xFract="0.98252267"
                           y3="4.39651"
                           yFract="0.98024356"
                           z3="8.92941"
                           zFract="0.39172297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08565"
                           xFract="0.14036275"
                           y3="0.6260"
                           yFract="0.13957263"
                           z3="5.3816"
                           zFract="0.24956209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38178"
                           xFract="0.14000835"
                           y3="2.8854"
                           yFract="0.64332727"
                           z3="5.5156"
                           zFract="0.24836669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6889"
                           xFract="0.64370772"
                           y3="0.62545"
                           yFract="0.13945"
                           z3="5.5103"
                           zFract="0.24811945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00212"
                           xFract="0.64580103"
                           y3="2.89256"
                           yFract="0.64492366"
                           z3="5.72926"
                           zFract="0.25086769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28244"
                           xFract="0.29528291"
                           y3="1.31439"
                           yFract="0.2930557"
                           z3="7.47848"
                           zFract="0.34382608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64665"
                           xFract="0.30868565"
                           y3="3.56843"
                           yFract="0.79561528"
                           z3="7.82399"
                           zFract="0.3524158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91291"
                           xFract="0.79697112"
                           y3="1.37614"
                           yFract="0.30682345"
                           z3="7.82299"
                           zFract="0.35237621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24982"
                           xFract="0.80760599"
                           y3="3.60758"
                           yFract="0.80434414"
                           z3="8.01281"
                           zFract="0.35374172"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.22842"
                           xFract="0.67009551"
                           y3="3.06774"
                           yFract="0.6839817"
                           z3="10.16086"
                           zFract="0.45887025"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.40205"
                           xFract="0.4397744"
                           y3="1.96233"
                           yFract="0.43752007"
                           z3="8.47374"
                           zFract="0.38643941"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.60283"
                           xFract="0.98168732"
                           y3="4.39538"
                           yFract="0.97999162"
                           z3="8.92755"
                           zFract="0.3916515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08649"
                           xFract="0.14050848"
                           y3="0.62615"
                           yFract="0.13960608"
                           z3="5.37504"
                           zFract="0.24925011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38699"
                           xFract="0.14066908"
                           y3="2.88852"
                           yFract="0.6440229"
                           z3="5.51101"
                           zFract="0.24813003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69337"
                           xFract="0.64454302"
                           y3="0.62571"
                           yFract="0.13950797"
                           z3="5.50835"
                           zFract="0.24801418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00132"
                           xFract="0.6455042"
                           y3="2.89384"
                           yFract="0.64520905"
                           z3="5.73231"
                           zFract="0.25101167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28688"
                           xFract="0.29599691"
                           y3="1.31569"
                           yFract="0.29334555"
                           z3="7.47111"
                           zFract="0.34346361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63949"
                           xFract="0.30755797"
                           y3="3.56612"
                           yFract="0.79510024"
                           z3="7.84094"
                           zFract="0.3532395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9115"
                           xFract="0.79733714"
                           y3="1.37039"
                           yFract="0.30554143"
                           z3="7.82993"
                           zFract="0.3527171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24755"
                           xFract="0.8071116"
                           y3="3.60808"
                           yFract="0.80445562"
                           z3="7.99888"
                           zFract="0.35309064"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.22177"
                           xFract="0.66929077"
                           y3="3.06341"
                           yFract="0.68301628"
                           z3="10.15901"
                           zFract="0.45880945"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.39347"
                           xFract="0.43835331"
                           y3="1.96019"
                           yFract="0.43704293"
                           z3="8.47032"
                           zFract="0.38630649"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.59634"
                           xFract="0.98059588"
                           y3="4.39391"
                           yFract="0.97966387"
                           z3="8.92512"
                           zFract="0.39155811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08763"
                           xFract="0.14062115"
                           y3="0.62712"
                           yFract="0.13982235"
                           z3="5.37361"
                           zFract="0.24917778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39023"
                           xFract="0.14115664"
                           y3="2.88977"
                           yFract="0.6443016"
                           z3="5.50851"
                           zFract="0.24800072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69685"
                           xFract="0.64511696"
                           y3="0.6266"
                           yFract="0.13970641"
                           z3="5.50705"
                           zFract="0.24794136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00087"
                           xFract="0.645375"
                           y3="2.89422"
                           yFract="0.64529377"
                           z3="5.73617"
                           zFract="0.25119433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28408"
                           xFract="0.29569882"
                           y3="1.3135"
                           yFract="0.29285727"
                           z3="7.46532"
                           zFract="0.34320235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64058"
                           xFract="0.30791641"
                           y3="3.56479"
                           yFract="0.79480371"
                           z3="7.85265"
                           zFract="0.3537907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91268"
                           xFract="0.7974642"
                           y3="1.3713"
                           yFract="0.30574433"
                           z3="7.83439"
                           zFract="0.35292246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24041"
                           xFract="0.80604665"
                           y3="3.60524"
                           yFract="0.80382242"
                           z3="7.99076"
                           zFract="0.35273313"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21605"
                           xFract="0.66844482"
                           y3="3.06107"
                           yFract="0.68249456"
                           z3="10.1523"
                           zFract="0.45851349"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.38623"
                           xFract="0.43732012"
                           y3="1.95689"
                           yFract="0.43630717"
                           z3="8.46773"
                           zFract="0.38621077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.58759"
                           xFract="0.97924521"
                           y3="4.39084"
                           yFract="0.97897938"
                           z3="8.92538"
                           zFract="0.39160074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08841"
                           xFract="0.14069975"
                           y3="0.62777"
                           yFract="0.13996727"
                           z3="5.37264"
                           zFract="0.24912871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39242"
                           xFract="0.14148563"
                           y3="2.89062"
                           yFract="0.64449112"
                           z3="5.50683"
                           zFract="0.24791377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69921"
                           xFract="0.64550658"
                           y3="0.6272"
                           yFract="0.13984018"
                           z3="5.50617"
                           zFract="0.24789205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00056"
                           xFract="0.64528619"
                           y3="2.89448"
                           yFract="0.64535174"
                           z3="5.73879"
                           zFract="0.25131832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28218"
                           xFract="0.29549586"
                           y3="1.31202"
                           yFract="0.29252729"
                           z3="7.46139"
                           zFract="0.34302501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64132"
                           xFract="0.30815943"
                           y3="3.56389"
                           yFract="0.79460304"
                           z3="7.86059"
                           zFract="0.35416444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91348"
                           xFract="0.79755111"
                           y3="1.37191"
                           yFract="0.30588033"
                           z3="7.83741"
                           zFract="0.35306152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23557"
                           xFract="0.80532417"
                           y3="3.60332"
                           yFract="0.80339434"
                           z3="7.98526"
                           zFract="0.35249098"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21218"
                           xFract="0.66787322"
                           y3="3.05948"
                           yFract="0.68214005"
                           z3="10.14775"
                           zFract="0.45831278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.38132"
                           xFract="0.43661965"
                           y3="1.95465"
                           yFract="0.43580774"
                           z3="8.46597"
                           zFract="0.3861457"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.58166"
                           xFract="0.97832978"
                           y3="4.38876"
                           yFract="0.97851563"
                           z3="8.92555"
                           zFract="0.39162934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08824"
                           xFract="0.14066911"
                           y3="0.62775"
                           yFract="0.13996281"
                           z3="5.37702"
                           zFract="0.24933575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39107"
                           xFract="0.14136901"
                           y3="2.88932"
                           yFract="0.64420127"
                           z3="5.50919"
                           zFract="0.24803111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6984"
                           xFract="0.64528001"
                           y3="0.62783"
                           yFract="0.13998065"
                           z3="5.5064"
                           zFract="0.24790418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00132"
                           xFract="0.64544423"
                           y3="2.89438"
                           yFract="0.64532944"
                           z3="5.73912"
                           zFract="0.25133185"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27736"
                           xFract="0.29477726"
                           y3="1.3101"
                           yFract="0.29209921"
                           z3="7.46057"
                           zFract="0.34300346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64202"
                           xFract="0.30812595"
                           y3="3.56541"
                           yFract="0.79494194"
                           z3="7.85918"
                           zFract="0.3540934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91227"
                           xFract="0.79728387"
                           y3="1.37221"
                           yFract="0.30594722"
                           z3="7.83679"
                           zFract="0.35303528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23705"
                           xFract="0.8056414"
                           y3="3.60304"
                           yFract="0.80333191"
                           z3="7.98726"
                           zFract="0.35258148"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21179"
                           xFract="0.66777561"
                           y3="3.05968"
                           yFract="0.68218465"
                           z3="10.14404"
                           zFract="0.45813865"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.37992"
                           xFract="0.43667218"
                           y3="1.95174"
                           yFract="0.43515893"
                           z3="8.46577"
                           zFract="0.38614517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.57665"
                           xFract="0.97762664"
                           y3="4.38637"
                           yFract="0.97798275"
                           z3="8.9260"
                           zFract="0.39166901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08806"
                           xFract="0.14063653"
                           y3="0.62773"
                           yFract="0.13995835"
                           z3="5.38173"
                           zFract="0.24955838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38961"
                           xFract="0.14124224"
                           y3="2.88792"
                           yFract="0.64388913"
                           z3="5.51172"
                           zFract="0.24815695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69753"
                           xFract="0.64503519"
                           y3="0.62852"
                           yFract="0.14013449"
                           z3="5.50664"
                           zFract="0.24791686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00214"
                           xFract="0.64561387"
                           y3="2.89428"
                           yFract="0.64530715"
                           z3="5.73949"
                           zFract="0.2513471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27219"
                           xFract="0.29400653"
                           y3="1.30804"
                           yFract="0.29163991"
                           z3="7.45969"
                           zFract="0.34298033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64276"
                           xFract="0.30808798"
                           y3="3.56704"
                           yFract="0.79530537"
                           z3="7.85766"
                           zFract="0.35401687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91097"
                           xFract="0.79699811"
                           y3="1.37252"
                           yFract="0.30601634"
                           z3="7.83613"
                           zFract="0.3530074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23865"
                           xFract="0.80598293"
                           y3="3.60275"
                           yFract="0.80326725"
                           z3="7.98941"
                           zFract="0.35267872"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21137"
                           xFract="0.66766998"
                           y3="3.0599"
                           yFract="0.6822337"
                           z3="10.14005"
                           zFract="0.45795136"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.37842"
                           xFract="0.43673092"
                           y3="1.9486"
                           yFract="0.43445883"
                           z3="8.46555"
                           zFract="0.38614437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.57128"
                           xFract="0.97687389"
                           y3="4.3838"
                           yFract="0.97740975"
                           z3="8.92648"
                           zFract="0.39171143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08573"
                           xFract="0.14041153"
                           y3="0.6257"
                           yFract="0.13950574"
                           z3="5.38342"
                           zFract="0.24964817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38849"
                           xFract="0.14105348"
                           y3="2.88767"
                           yFract="0.64383339"
                           z3="5.51386"
                           zFract="0.2482615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69669"
                           xFract="0.64482614"
                           y3="0.62894"
                           yFract="0.14022813"
                           z3="5.50721"
                           zFract="0.24794545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00266"
                           xFract="0.64568441"
                           y3="2.89455"
                           yFract="0.64536735"
                           z3="5.73944"
                           zFract="0.25134279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27049"
                           xFract="0.29367787"
                           y3="1.30804"
                           yFract="0.29163991"
                           z3="7.46324"
                           zFract="0.34315261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6404"
                           xFract="0.30781942"
                           y3="3.56535"
                           yFract="0.79492856"
                           z3="7.85677"
                           zFract="0.35398454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90587"
                           xFract="0.79609432"
                           y3="1.37178"
                           yFract="0.30585135"
                           z3="7.83619"
                           zFract="0.35302618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24086"
                           xFract="0.80638798"
                           y3="3.60295"
                           yFract="0.80331184"
                           z3="7.99065"
                           zFract="0.35273047"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.20882"
                           xFract="0.6672203"
                           y3="3.05951"
                           yFract="0.68214674"
                           z3="10.13691"
                           zFract="0.45781132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.37522"
                           xFract="0.43657096"
                           y3="1.94447"
                           yFract="0.43353801"
                           z3="8.46232"
                           zFract="0.3860082"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5656"
                           xFract="0.97611452"
                           y3="4.38075"
                           yFract="0.97672972"
                           z3="8.92584"
                           zFract="0.39170274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08505"
                           xFract="0.14034559"
                           y3="0.62511"
                           yFract="0.1393742"
                           z3="5.38391"
                           zFract="0.24967422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38816"
                           xFract="0.14099745"
                           y3="2.8876"
                           yFract="0.64381778"
                           z3="5.51448"
                           zFract="0.2482918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69644"
                           xFract="0.64476448"
                           y3="0.62906"
                           yFract="0.14025489"
                           z3="5.50738"
                           zFract="0.24795399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00281"
                           xFract="0.64570452"
                           y3="2.89463"
                           yFract="0.64538518"
                           z3="5.73942"
                           zFract="0.25134128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2700"
                           xFract="0.29358314"
                           y3="1.30804"
                           yFract="0.29163991"
                           z3="7.46427"
                           zFract="0.34320259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63972"
                           xFract="0.30774237"
                           y3="3.56486"
                           yFract="0.79481931"
                           z3="7.85651"
                           zFract="0.35397506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90439"
                           xFract="0.79583262"
                           y3="1.37156"
                           yFract="0.3058023"
                           z3="7.83621"
                           zFract="0.35303176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24151"
                           xFract="0.80650698"
                           y3="3.60301"
                           yFract="0.80332522"
                           z3="7.99101"
                           zFract="0.35274547"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.20808"
                           xFract="0.66708946"
                           y3="3.0594"
                           yFract="0.68212222"
                           z3="10.1360"
                           zFract="0.45777074"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.37429"
                           xFract="0.43652333"
                           y3="1.94328"
                           yFract="0.43327269"
                           z3="8.46139"
                           zFract="0.38596903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56395"
                           xFract="0.97589326"
                           y3="4.37987"
                           yFract="0.97653352"
                           z3="8.92565"
                           zFract="0.39170001"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08327"
                           xFract="0.14013585"
                           y3="0.6239"
                           yFract="0.13910442"
                           z3="5.3823"
                           zFract="0.24960547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38813"
                           xFract="0.1409961"
                           y3="2.88756"
                           yFract="0.64380886"
                           z3="5.51417"
                           zFract="0.24827734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69518"
                           xFract="0.64449423"
                           y3="0.6293"
                           yFract="0.1403084"
                           z3="5.5080"
                           zFract="0.24798646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00241"
                           xFract="0.64562275"
                           y3="2.89467"
                           yFract="0.6453941"
                           z3="5.73953"
                           zFract="0.25134756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26722"
                           xFract="0.29322894"
                           y3="1.30639"
                           yFract="0.29127203"
                           z3="7.46537"
                           zFract="0.34326523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63712"
                           xFract="0.30745629"
                           y3="3.56291"
                           yFract="0.79438454"
                           z3="7.85677"
                           zFract="0.35399808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90189"
                           xFract="0.79551145"
                           y3="1.3701"
                           yFract="0.30547678"
                           z3="7.8362"
                           zFract="0.35304094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23932"
                           xFract="0.8061791"
                           y3="3.60215"
                           yFract="0.80313347"
                           z3="7.98913"
                           zFract="0.35266459"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.20328"
                           xFract="0.66632696"
                           y3="3.05791"
                           yFract="0.68179001"
                           z3="10.13547"
                           zFract="0.45776209"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.37304"
                           xFract="0.43639606"
                           y3="1.94225"
                           yFract="0.43304304"
                           z3="8.46114"
                           zFract="0.38596257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56205"
                           xFract="0.97568809"
                           y3="4.37841"
                           yFract="0.97620799"
                           z3="8.9247"
                           zFract="0.39166314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07794"
                           xFract="0.13950745"
                           y3="0.62028"
                           yFract="0.1382973"
                           z3="5.37748"
                           zFract="0.24939963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38804"
                           xFract="0.14099091"
                           y3="2.88745"
                           yFract="0.64378434"
                           z3="5.51324"
                           zFract="0.24823393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69141"
                           xFract="0.64368875"
                           y3="0.62999"
                           yFract="0.14046224"
                           z3="5.50986"
                           zFract="0.24808388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00119"
                           xFract="0.64537134"
                           y3="2.89481"
                           yFract="0.64542532"
                           z3="5.73987"
                           zFract="0.25136687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25885"
                           xFract="0.29215942"
                           y3="1.30145"
                           yFract="0.29017061"
                           z3="7.46868"
                           zFract="0.3434537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62934"
                           xFract="0.3066019"
                           y3="3.55706"
                           yFract="0.79308023"
                           z3="7.85756"
                           zFract="0.35406755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8944"
                           xFract="0.79454876"
                           y3="1.36573"
                           yFract="0.30450244"
                           z3="7.83618"
                           zFract="0.35306891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23277"
                           xFract="0.80520045"
                           y3="3.59956"
                           yFract="0.80255601"
                           z3="7.98348"
                           zFract="0.35242142"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.1889"
                           xFract="0.66404445"
                           y3="3.05343"
                           yFract="0.68079115"
                           z3="10.13387"
                           zFract="0.45773562"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.36928"
                           xFract="0.4360101"
                           y3="1.93918"
                           yFract="0.43235855"
                           z3="8.46042"
                           zFract="0.3859446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.55633"
                           xFract="0.9750687"
                           y3="4.37403"
                           yFract="0.97523143"
                           z3="8.92182"
                           zFract="0.39155117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06728"
                           xFract="0.13825177"
                           y3="0.61303"
                           yFract="0.13668085"
                           z3="5.36783"
                           zFract="0.24898751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38787"
                           xFract="0.14098359"
                           y3="2.88722"
                           yFract="0.64373306"
                           z3="5.51138"
                           zFract="0.24814711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68386"
                           xFract="0.64207474"
                           y3="0.63138"
                           yFract="0.14077215"
                           z3="5.51357"
                           zFract="0.24827827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99877"
                           xFract="0.64487239"
                           y3="2.89509"
                           yFract="0.64548775"
                           z3="5.74053"
                           zFract="0.25140451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24213"
                           xFract="0.29002537"
                           y3="1.29156"
                           yFract="0.28796554"
                           z3="7.47529"
                           zFract="0.34383012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61377"
                           xFract="0.30489231"
                           y3="3.54535"
                           yFract="0.79046937"
                           z3="7.85914"
                           zFract="0.35420653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87943"
                           xFract="0.7926242"
                           y3="1.3570"
                           yFract="0.30255601"
                           z3="7.83612"
                           zFract="0.35312385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21968"
                           xFract="0.80324618"
                           y3="3.59437"
                           yFract="0.80139885"
                           z3="7.97218"
                           zFract="0.35193507"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.16013"
                           xFract="0.65947638"
                           y3="3.04448"
                           yFract="0.67879566"
                           z3="10.13068"
                           zFract="0.45768318"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.36176"
                           xFract="0.43523819"
                           y3="1.93304"
                           yFract="0.43098958"
                           z3="8.45896"
                           zFract="0.38590771"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.5449"
                           xFract="0.97382963"
                           y3="4.36529"
                           yFract="0.97328277"
                           z3="8.91608"
                           zFract="0.39132811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07524"
                           xFract="0.13918982"
                           y3="0.61844"
                           yFract="0.13788706"
                           z3="5.37503"
                           zFract="0.24929498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3880"
                           xFract="0.14098984"
                           y3="2.88739"
                           yFract="0.64377096"
                           z3="5.51277"
                           zFract="0.24821199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6895"
                           xFract="0.64328062"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.5108"
                           zFract="0.24813313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00058"
                           xFract="0.64524563"
                           y3="2.89488"
                           yFract="0.64544092"
                           z3="5.74004"
                           zFract="0.25137653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25462"
                           xFract="0.29162041"
                           y3="1.29894"
                           yFract="0.28961098"
                           z3="7.47035"
                           zFract="0.34354884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6254"
                           xFract="0.30617004"
                           y3="3.55409"
                           yFract="0.79241804"
                           z3="7.85796"
                           zFract="0.35410274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89061"
                           xFract="0.79406149"
                           y3="1.36352"
                           yFract="0.3040097"
                           z3="7.83616"
                           zFract="0.35308259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22946"
                           xFract="0.80470713"
                           y3="3.59824"
                           yFract="0.8022617"
                           z3="7.98062"
                           zFract="0.35229833"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.18161"
                           xFract="0.66288608"
                           y3="3.05117"
                           yFract="0.68028726"
                           z3="10.13306"
                           zFract="0.45772224"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.36737"
                           xFract="0.43581299"
                           y3="1.93763"
                           yFract="0.43201297"
                           z3="8.46005"
                           zFract="0.38593525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.55344"
                           xFract="0.97475543"
                           y3="4.37182"
                           yFract="0.97473869"
                           z3="8.92037"
                           zFract="0.39149483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07484"
                           xFract="0.13910805"
                           y3="0.61848"
                           yFract="0.13789598"
                           z3="5.3750"
                           zFract="0.24929465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38747"
                           xFract="0.14097845"
                           y3="2.88657"
                           yFract="0.64358813"
                           z3="5.51278"
                           zFract="0.24821536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68853"
                           xFract="0.64307421"
                           y3="0.63051"
                           yFract="0.14057818"
                           z3="5.51082"
                           zFract="0.24813659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00019"
                           xFract="0.64520689"
                           y3="2.89455"
                           yFract="0.64536735"
                           z3="5.74005"
                           zFract="0.25137868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25235"
                           xFract="0.29129372"
                           y3="1.29793"
                           yFract="0.28938579"
                           z3="7.47003"
                           zFract="0.34354199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62399"
                           xFract="0.30601184"
                           y3="3.55306"
                           yFract="0.79218839"
                           z3="7.8577"
                           zFract="0.35409627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88959"
                           xFract="0.79394981"
                           y3="1.36275"
                           yFract="0.30383802"
                           z3="7.83573"
                           zFract="0.35306655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22718"
                           xFract="0.80439961"
                           y3="3.59704"
                           yFract="0.80199415"
                           z3="7.98001"
                           zFract="0.35227815"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.17865"
                           xFract="0.662426"
                           y3="3.05016"
                           yFract="0.68006207"
                           z3="10.13234"
                           zFract="0.45769852"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.3659"
                           xFract="0.43563097"
                           y3="1.93671"
                           yFract="0.43180784"
                           z3="8.46014"
                           zFract="0.38594527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.55193"
                           xFract="0.9745679"
                           y3="4.37088"
                           yFract="0.97452911"
                           z3="8.92009"
                           zFract="0.39148755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07365"
                           xFract="0.13886466"
                           y3="0.6186"
                           yFract="0.13792273"
                           z3="5.3749"
                           zFract="0.24929317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38587"
                           xFract="0.14094123"
                           y3="2.88412"
                           yFract="0.64304188"
                           z3="5.5128"
                           zFract="0.24822501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68565"
                           xFract="0.642463"
                           y3="0.6310"
                           yFract="0.14068743"
                           z3="5.51088"
                           zFract="0.24814691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99903"
                           xFract="0.64509591"
                           y3="2.89353"
                           yFract="0.64513993"
                           z3="5.74009"
                           zFract="0.25138562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24556"
                           xFract="0.29031865"
                           y3="1.29489"
                           yFract="0.28870799"
                           z3="7.46907"
                           zFract="0.34352139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61975"
                           xFract="0.30553531"
                           y3="3.54997"
                           yFract="0.79149945"
                           z3="7.85693"
                           zFract="0.35407736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88653"
                           xFract="0.79361478"
                           y3="1.36044"
                           yFract="0.30332299"
                           z3="7.83444"
                           zFract="0.35301841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22035"
                           xFract="0.803479"
                           y3="3.59344"
                           yFract="0.8011915"
                           z3="7.9782"
                           zFract="0.35221853"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.16977"
                           xFract="0.66104353"
                           y3="3.04715"
                           yFract="0.67939096"
                           z3="10.13016"
                           zFract="0.45762638"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.3615"
                           xFract="0.43508464"
                           y3="1.93397"
                           yFract="0.43119694"
                           z3="8.46041"
                           zFract="0.38597527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.54742"
                           xFract="0.97401029"
                           y3="4.36805"
                           yFract="0.97389813"
                           z3="8.91925"
                           zFract="0.39146569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07125"
                           xFract="0.13837401"
                           y3="0.61884"
                           yFract="0.13797624"
                           z3="5.37469"
                           zFract="0.2492898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38268"
                           xFract="0.14086982"
                           y3="2.87921"
                           yFract="0.64194715"
                           z3="5.51285"
                           zFract="0.24824477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67988"
                           xFract="0.64123754"
                           y3="0.63199"
                           yFract="0.14090816"
                           z3="5.51101"
                           zFract="0.24816803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9967"
                           xFract="0.6448698"
                           y3="2.89151"
                           yFract="0.64468955"
                           z3="5.74017"
                           zFract="0.25139949"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23197"
                           xFract="0.28836656"
                           y3="1.28881"
                           yFract="0.2873524"
                           z3="7.46714"
                           zFract="0.34347976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61129"
                           xFract="0.30458722"
                           y3="3.54378"
                           yFract="0.79011933"
                           z3="7.85537"
                           zFract="0.35403855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88042"
                           xFract="0.79294553"
                           y3="1.35583"
                           yFract="0.30229514"
                           z3="7.83186"
                           zFract="0.3529221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2067"
                           xFract="0.80163971"
                           y3="3.58624"
                           yFract="0.79958619"
                           z3="7.97457"
                           zFract="0.35209879"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.15199"
                           xFract="0.65827474"
                           y3="3.04113"
                           yFract="0.67804875"
                           z3="10.1258"
                           zFract="0.45748217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.35269"
                           xFract="0.43399114"
                           y3="1.92848"
                           yFract="0.42997289"
                           z3="8.46095"
                           zFract="0.38603533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53839"
                           xFract="0.97289203"
                           y3="4.3624"
                           yFract="0.97263841"
                           z3="8.91757"
                           zFract="0.39142197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07201"
                           xFract="0.13852983"
                           y3="0.61876"
                           yFract="0.1379584"
                           z3="5.37476"
                           zFract="0.24929104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38369"
                           xFract="0.14089183"
                           y3="2.88077"
                           yFract="0.64229497"
                           z3="5.51284"
                           zFract="0.24823878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68171"
                           xFract="0.64162576"
                           y3="0.63168"
                           yFract="0.14083904"
                           z3="5.51097"
                           zFract="0.24816138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99744"
                           xFract="0.64494178"
                           y3="2.89215"
                           yFract="0.64483225"
                           z3="5.74014"
                           zFract="0.25139487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23627"
                           xFract="0.28898353"
                           y3="1.29074"
                           yFract="0.28778271"
                           z3="7.46775"
                           zFract="0.34349289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61397"
                           xFract="0.30488766"
                           y3="3.54574"
                           yFract="0.79055633"
                           z3="7.85587"
                           zFract="0.35405112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88236"
                           xFract="0.79315844"
                           y3="1.35729"
                           yFract="0.30262067"
                           z3="7.83268"
                           zFract="0.35295272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21103"
                           xFract="0.80222249"
                           y3="3.58853"
                           yFract="0.80009676"
                           z3="7.97572"
                           zFract="0.35213669"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.15763"
                           xFract="0.65915298"
                           y3="3.04304"
                           yFract="0.6784746"
                           z3="10.12718"
                           zFract="0.45752777"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.35548"
                           xFract="0.43433728"
                           y3="1.93022"
                           yFract="0.43036084"
                           z3="8.46078"
                           zFract="0.38601635"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.54125"
                           xFract="0.97324615"
                           y3="4.36419"
                           yFract="0.97303751"
                           z3="8.9181"
                           zFract="0.39143572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07107"
                           xFract="0.13835809"
                           y3="0.61867"
                           yFract="0.13793834"
                           z3="5.3751"
                           zFract="0.24930993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38207"
                           xFract="0.1407008"
                           y3="2.87967"
                           yFract="0.64204971"
                           z3="5.51309"
                           zFract="0.24825708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68059"
                           xFract="0.64147809"
                           y3="0.63106"
                           yFract="0.14070081"
                           z3="5.51048"
                           zFract="0.24814255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99615"
                           xFract="0.64478457"
                           y3="2.89132"
                           yFract="0.64464719"
                           z3="5.73964"
                           zFract="0.2513764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23409"
                           xFract="0.28866092"
                           y3="1.28985"
                           yFract="0.28758428"
                           z3="7.46724"
                           zFract="0.34347662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61045"
                           xFract="0.30442704"
                           y3="3.54376"
                           yFract="0.79011487"
                           z3="7.85498"
                           zFract="0.35402262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8792"
                           xFract="0.79279519"
                           y3="1.35506"
                           yFract="0.30212347"
                           z3="7.83161"
                           zFract="0.35291511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2074"
                           xFract="0.80172395"
                           y3="3.5867"
                           yFract="0.79968875"
                           z3="7.97581"
                           zFract="0.35215446"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.1534"
                           xFract="0.65849291"
                           y3="3.04162"
                           yFract="0.678158"
                           z3="10.1261"
                           zFract="0.45749143"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.35105"
                           xFract="0.43378625"
                           y3="1.92747"
                           yFract="0.4297477"
                           z3="8.45989"
                           zFract="0.38599177"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53767"
                           xFract="0.97275839"
                           y3="4.36235"
                           yFract="0.97262727"
                           z3="8.91748"
                           zFract="0.39141989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06827"
                           xFract="0.13784787"
                           y3="0.61839"
                           yFract="0.13787591"
                           z3="5.37612"
                           zFract="0.24936657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37722"
                           xFract="0.14012744"
                           y3="2.87639"
                           yFract="0.6413184"
                           z3="5.51384"
                           zFract="0.24831191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67725"
                           xFract="0.64103673"
                           y3="0.62922"
                           yFract="0.14029056"
                           z3="5.50902"
                           zFract="0.24808642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99229"
                           xFract="0.64431486"
                           y3="2.88883"
                           yFract="0.64409202"
                           z3="5.73813"
                           zFract="0.2513205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22755"
                           xFract="0.28769419"
                           y3="1.28717"
                           yFract="0.28698675"
                           z3="7.46569"
                           zFract="0.34342689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59988"
                           xFract="0.30304216"
                           y3="3.53783"
                           yFract="0.78879272"
                           z3="7.85233"
                           zFract="0.35393808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86972"
                           xFract="0.79170433"
                           y3="1.34838"
                           yFract="0.3006341"
                           z3="7.82839"
                           zFract="0.3528018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19653"
                           xFract="0.80023108"
                           y3="3.58122"
                           yFract="0.79846693"
                           z3="7.97608"
                           zFract="0.35220771"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.14071"
                           xFract="0.65651047"
                           y3="3.03738"
                           yFract="0.67721265"
                           z3="10.12286"
                           zFract="0.45738236"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.33778"
                           xFract="0.43213926"
                           y3="1.9192"
                           yFract="0.42790382"
                           z3="8.45722"
                           zFract="0.38591798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.52692"
                           xFract="0.97129205"
                           y3="4.35684"
                           yFract="0.97139876"
                           z3="8.91561"
                           zFract="0.39137194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06267"
                           xFract="0.13682742"
                           y3="0.61783"
                           yFract="0.13775105"
                           z3="5.37818"
                           zFract="0.24948079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36752"
                           xFract="0.13898183"
                           y3="2.86982"
                           yFract="0.63985356"
                           z3="5.51535"
                           zFract="0.24842207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67056"
                           xFract="0.64015318"
                           y3="0.62553"
                           yFract="0.13946784"
                           z3="5.50609"
                           zFract="0.24797374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98456"
                           xFract="0.64337352"
                           y3="2.88385"
                           yFract="0.64298168"
                           z3="5.73511"
                           zFract="0.25120873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21446"
                           xFract="0.28575881"
                           y3="1.28181"
                           yFract="0.28579168"
                           z3="7.4626"
                           zFract="0.34332792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57874"
                           xFract="0.30027238"
                           y3="3.52597"
                           yFract="0.78614842"
                           z3="7.84702"
                           zFract="0.35376852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85076"
                           xFract="0.7895226"
                           y3="1.33502"
                           yFract="0.29765536"
                           z3="7.82197"
                           zFract="0.35257612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17479"
                           xFract="0.79724424"
                           y3="3.57027"
                           yFract="0.79602552"
                           z3="7.97663"
                           zFract="0.35231466"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.11533"
                           xFract="0.65254559"
                           y3="3.0289"
                           yFract="0.67532195"
                           z3="10.11638"
                           zFract="0.45716423"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.31122"
                           xFract="0.42883919"
                           y3="1.90268"
                           yFract="0.42422053"
                           z3="8.45189"
                           zFract="0.3857709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50541"
                           xFract="0.96835745"
                           y3="4.34582"
                           yFract="0.96894175"
                           z3="8.91187"
                           zFract="0.39127607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06517"
                           xFract="0.13728298"
                           y3="0.61808"
                           yFract="0.13780679"
                           z3="5.37726"
                           zFract="0.24942978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37185"
                           xFract="0.13949353"
                           y3="2.87275"
                           yFract="0.64050683"
                           z3="5.51468"
                           zFract="0.24837309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67355"
                           xFract="0.64054798"
                           y3="0.62718"
                           yFract="0.13983572"
                           z3="5.5074"
                           zFract="0.24802412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98801"
                           xFract="0.64379395"
                           y3="2.88607"
                           yFract="0.64347665"
                           z3="5.73646"
                           zFract="0.25125872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2203"
                           xFract="0.28662241"
                           y3="1.2842"
                           yFract="0.28632456"
                           z3="7.46398"
                           zFract="0.34337214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58817"
                           xFract="0.30150795"
                           y3="3.53126"
                           yFract="0.78732788"
                           z3="7.84939"
                           zFract="0.35384422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85922"
                           xFract="0.79049512"
                           y3="1.34099"
                           yFract="0.29898643"
                           z3="7.82483"
                           zFract="0.35267659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1845"
                           xFract="0.79857837"
                           y3="3.57516"
                           yFract="0.7971158"
                           z3="7.97638"
                           zFract="0.35226669"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.12666"
                           xFract="0.65431619"
                           y3="3.03268"
                           yFract="0.67616474"
                           z3="10.11927"
                           zFract="0.45726149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.32307"
                           xFract="0.43031161"
                           y3="1.91005"
                           yFract="0.42586375"
                           z3="8.45427"
                           zFract="0.38583662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51501"
                           xFract="0.96966698"
                           y3="4.35074"
                           yFract="0.97003871"
                           z3="8.91354"
                           zFract="0.39131889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06139"
                           xFract="0.13691315"
                           y3="0.61483"
                           yFract="0.13708217"
                           z3="5.3761"
                           zFract="0.24939143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36892"
                           xFract="0.13879602"
                           y3="2.87393"
                           yFract="0.64076992"
                           z3="5.51403"
                           zFract="0.24834893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67268"
                           xFract="0.64077294"
                           y3="0.62364"
                           yFract="0.13904645"
                           z3="5.50604"
                           zFract="0.24796842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98354"
                           xFract="0.64306526"
                           y3="2.88485"
                           yFract="0.64320464"
                           z3="5.73524"
                           zFract="0.25121613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21388"
                           xFract="0.28587991"
                           y3="1.27971"
                           yFract="0.28532347"
                           z3="7.46044"
                           zFract="0.34323126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58064"
                           xFract="0.30040869"
                           y3="3.52805"
                           yFract="0.78661218"
                           z3="7.84763"
                           zFract="0.35378833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85099"
                           xFract="0.78937715"
                           y3="1.33673"
                           yFract="0.29803662"
                           z3="7.82261"
                           zFract="0.35260278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17887"
                           xFract="0.79782867"
                           y3="3.57211"
                           yFract="0.79643577"
                           z3="7.97744"
                           zFract="0.35233801"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.11899"
                           xFract="0.65311656"
                           y3="3.03013"
                           yFract="0.67559619"
                           z3="10.11874"
                           zFract="0.45726289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.31607"
                           xFract="0.42947808"
                           y3="1.90537"
                           yFract="0.42482029"
                           z3="8.45444"
                           zFract="0.38587265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50649"
                           xFract="0.96850294"
                           y3="4.34639"
                           yFract="0.96906883"
                           z3="8.91214"
                           zFract="0.39128473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05346"
                           xFract="0.13613749"
                           y3="0.60801"
                           yFract="0.13556159"
                           z3="5.37368"
                           zFract="0.2493116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36276"
                           xFract="0.13733079"
                           y3="2.8764"
                           yFract="0.64132063"
                           z3="5.51266"
                           zFract="0.24829798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67087"
                           xFract="0.6412471"
                           y3="0.61622"
                           yFract="0.13739209"
                           z3="5.5032"
                           zFract="0.24785213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97416"
                           xFract="0.64153504"
                           y3="2.8823"
                           yFract="0.64263609"
                           z3="5.73268"
                           zFract="0.25112676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20043"
                           xFract="0.28432584"
                           y3="1.27029"
                           yFract="0.28322319"
                           z3="7.45301"
                           zFract="0.34293548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56486"
                           xFract="0.29810652"
                           y3="3.52131"
                           yFract="0.78510943"
                           z3="7.84393"
                           zFract="0.35367066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83374"
                           xFract="0.78703401"
                           y3="1.3278"
                           yFract="0.29604559"
                           z3="7.81793"
                           zFract="0.35244681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16707"
                           xFract="0.79625707"
                           y3="3.56572"
                           yFract="0.79501106"
                           z3="7.97966"
                           zFract="0.3524874"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.10293"
                           xFract="0.65060699"
                           y3="3.02477"
                           yFract="0.67440113"
                           z3="10.11764"
                           zFract="0.45726632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.30138"
                           xFract="0.42772981"
                           y3="1.89554"
                           yFract="0.4226286"
                           z3="8.45479"
                           zFract="0.38594795"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48864"
                           xFract="0.96606379"
                           y3="4.33728"
                           yFract="0.96703767"
                           z3="8.9092"
                           zFract="0.39121283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05005"
                           xFract="0.13574479"
                           y3="0.60561"
                           yFract="0.13502649"
                           z3="5.36922"
                           zFract="0.24911516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35955"
                           xFract="0.13695787"
                           y3="2.87417"
                           yFract="0.64082343"
                           z3="5.51105"
                           zFract="0.24823506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66658"
                           xFract="0.64061541"
                           y3="0.61444"
                           yFract="0.13699522"
                           z3="5.50232"
                           zFract="0.24782599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97004"
                           xFract="0.64098731"
                           y3="2.88006"
                           yFract="0.64213667"
                           z3="5.73313"
                           zFract="0.2511636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19388"
                           xFract="0.28358819"
                           y3="1.26553"
                           yFract="0.2821619"
                           z3="7.4492"
                           zFract="0.34278269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5600"
                           xFract="0.29762674"
                           y3="3.51717"
                           yFract="0.78418638"
                           z3="7.84361"
                           zFract="0.35367651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8263"
                           xFract="0.78566783"
                           y3="1.32715"
                           yFract="0.29590067"
                           z3="7.81598"
                           zFract="0.35237742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15986"
                           xFract="0.79547401"
                           y3="3.56022"
                           yFract="0.79378478"
                           z3="7.97975"
                           zFract="0.35252163"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.09515"
                           xFract="0.6494905"
                           y3="3.02128"
                           yFract="0.673623"
                           z3="10.12026"
                           zFract="0.45741813"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.29582"
                           xFract="0.42697143"
                           y3="1.89269"
                           yFract="0.42199317"
                           z3="8.45461"
                           zFract="0.38596027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48031"
                           xFract="0.9649176"
                           y3="4.3331"
                           yFract="0.9661057"
                           z3="8.90872"
                           zFract="0.39122122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04778"
                           xFract="0.13548252"
                           y3="0.60402"
                           yFract="0.13467198"
                           z3="5.36625"
                           zFract="0.24898433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35742"
                           xFract="0.13671157"
                           y3="2.87268"
                           yFract="0.64049122"
                           z3="5.50998"
                           zFract="0.24819324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66372"
                           xFract="0.64019354"
                           y3="0.61326"
                           yFract="0.13673213"
                           z3="5.50173"
                           zFract="0.2478084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9673"
                           xFract="0.64062196"
                           y3="2.87858"
                           yFract="0.64180669"
                           z3="5.73343"
                           zFract="0.25118813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18953"
                           xFract="0.28309816"
                           y3="1.26237"
                           yFract="0.28145735"
                           z3="7.44666"
                           zFract="0.34268076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55678"
                           xFract="0.29730964"
                           y3="3.51442"
                           yFract="0.78357324"
                           z3="7.84339"
                           zFract="0.35368003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82135"
                           xFract="0.7847575"
                           y3="1.32673"
                           yFract="0.29580702"
                           z3="7.81467"
                           zFract="0.35233064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15506"
                           xFract="0.79495252"
                           y3="3.55656"
                           yFract="0.79296875"
                           z3="7.97981"
                           zFract="0.35254443"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.08997"
                           xFract="0.64874672"
                           y3="3.01896"
                           yFract="0.67310574"
                           z3="10.12201"
                           zFract="0.45751946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.29212"
                           xFract="0.42646602"
                           y3="1.8908"
                           yFract="0.42157178"
                           z3="8.45448"
                           zFract="0.38596797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47477"
                           xFract="0.9641542"
                           y3="4.33033"
                           yFract="0.9654881"
                           z3="8.90841"
                           zFract="0.39122722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04418"
                           xFract="0.13490315"
                           y3="0.60297"
                           yFract="0.13443787"
                           z3="5.36188"
                           zFract="0.24879043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.13654946"
                           y3="2.86749"
                           yFract="0.63933406"
                           z3="5.50896"
                           zFract="0.24816484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65768"
                           xFract="0.63911246"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="5.50152"
                           zFract="0.24781723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96433"
                           xFract="0.64038651"
                           y3="2.87553"
                           yFract="0.64112666"
                           z3="5.73446"
                           zFract="0.25125035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18565"
                           xFract="0.28263126"
                           y3="1.25982"
                           yFract="0.28088881"
                           z3="7.44651"
                           zFract="0.34268914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55057"
                           xFract="0.29630342"
                           y3="3.51267"
                           yFract="0.78318306"
                           z3="7.84522"
                           zFract="0.35378715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81699"
                           xFract="0.78441214"
                           y3="1.32225"
                           yFract="0.29480817"
                           z3="7.81461"
                           zFract="0.35234787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14981"
                           xFract="0.79451062"
                           y3="3.5514"
                           yFract="0.79181828"
                           z3="7.98044"
                           zFract="0.3525979"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.0826"
                           xFract="0.64748403"
                           y3="3.0175"
                           yFract="0.67278022"
                           z3="10.12507"
                           zFract="0.45768744"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28573"
                           xFract="0.4254761"
                           y3="1.88859"
                           yFract="0.42107903"
                           z3="8.45184"
                           zFract="0.38586563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46852"
                           xFract="0.96323132"
                           y3="4.32776"
                           yFract="0.9649151"
                           z3="8.90601"
                           zFract="0.39113638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04338"
                           xFract="0.13477514"
                           y3="0.60273"
                           yFract="0.13438436"
                           z3="5.3609"
                           zFract="0.24874693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35276"
                           xFract="0.13651479"
                           y3="2.86634"
                           yFract="0.63907766"
                           z3="5.50874"
                           zFract="0.24815881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65634"
                           xFract="0.63887228"
                           y3="0.61231"
                           yFract="0.13652032"
                           z3="5.50147"
                           zFract="0.24781902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96367"
                           xFract="0.64033332"
                           y3="2.87486"
                           yFract="0.64097728"
                           z3="5.73469"
                           zFract="0.25126422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18479"
                           xFract="0.2825283"
                           y3="1.25925"
                           yFract="0.28076172"
                           z3="7.44648"
                           zFract="0.34269116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54919"
                           xFract="0.29607994"
                           y3="3.51228"
                           yFract="0.7830961"
                           z3="7.84563"
                           zFract="0.35381112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81603"
                           xFract="0.78433761"
                           y3="1.32125"
                           yFract="0.29458521"
                           z3="7.8146"
                           zFract="0.35235184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14865"
                           xFract="0.79441408"
                           y3="3.55025"
                           yFract="0.79156188"
                           z3="7.98058"
                           zFract="0.35260977"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.08097"
                           xFract="0.64720445"
                           y3="3.01718"
                           yFract="0.67270887"
                           z3="10.12575"
                           zFract="0.45772474"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.2843"
                           xFract="0.42525406"
                           y3="1.8881"
                           yFract="0.42096978"
                           z3="8.45125"
                           zFract="0.38584275"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46714"
                           xFract="0.96302783"
                           y3="4.32719"
                           yFract="0.96478801"
                           z3="8.90548"
                           zFract="0.39111633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04102"
                           xFract="0.1344355"
                           y3="0.60168"
                           yFract="0.13415026"
                           z3="5.36291"
                           zFract="0.24885026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35133"
                           xFract="0.13628497"
                           y3="2.86592"
                           yFract="0.63898402"
                           z3="5.50926"
                           zFract="0.24818816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65572"
                           xFract="0.63893234"
                           y3="0.61069"
                           yFract="0.13615912"
                           z3="5.50169"
                           zFract="0.24783389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96244"
                           xFract="0.64018327"
                           y3="2.87407"
                           yFract="0.64080114"
                           z3="5.73531"
                           zFract="0.25129832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18299"
                           xFract="0.28230247"
                           y3="1.25815"
                           yFract="0.28051646"
                           z3="7.44801"
                           zFract="0.34277033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54792"
                           xFract="0.29582553"
                           y3="3.51236"
                           yFract="0.78311394"
                           z3="7.84651"
                           zFract="0.35385614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81616"
                           xFract="0.78464928"
                           y3="1.31867"
                           yFract="0.29400997"
                           z3="7.81507"
                           zFract="0.35237794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1474"
                           xFract="0.79432347"
                           y3="3.54889"
                           yFract="0.79125865"
                           z3="7.98161"
                           zFract="0.35266421"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07951"
                           xFract="0.64673449"
                           y3="3.01887"
                           yFract="0.67308567"
                           z3="10.12546"
                           zFract="0.45771246"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28324"
                           xFract="0.42501248"
                           y3="1.88843"
                           yFract="0.42104336"
                           z3="8.45015"
                           zFract="0.3857934"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46578"
                           xFract="0.96279934"
                           y3="4.32688"
                           yFract="0.96471889"
                           z3="8.90508"
                           zFract="0.39110191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03968"
                           xFract="0.13424419"
                           y3="0.60107"
                           yFract="0.13401425"
                           z3="5.36405"
                           zFract="0.2489089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35052"
                           xFract="0.13615503"
                           y3="2.86568"
                           yFract="0.63893051"
                           z3="5.50957"
                           zFract="0.24820551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65536"
                           xFract="0.63896492"
                           y3="0.60977"
                           yFract="0.135954"
                           z3="5.50182"
                           zFract="0.24784259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96174"
                           xFract="0.64009792"
                           y3="2.87362"
                           yFract="0.64070081"
                           z3="5.73567"
                           zFract="0.25131807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18197"
                           xFract="0.28217525"
                           y3="1.25752"
                           yFract="0.280376"
                           z3="7.44889"
                           zFract="0.34281581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5472"
                           xFract="0.29568078"
                           y3="3.51241"
                           yFract="0.78312509"
                           z3="7.84701"
                           zFract="0.35388171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81624"
                           xFract="0.78482801"
                           y3="1.3172"
                           yFract="0.29368222"
                           z3="7.81534"
                           zFract="0.35239289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14669"
                           xFract="0.79427172"
                           y3="3.54812"
                           yFract="0.79108697"
                           z3="7.98219"
                           zFract="0.35269489"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07868"
                           xFract="0.64646741"
                           y3="3.01983"
                           yFract="0.67329971"
                           z3="10.1253"
                           zFract="0.45770571"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28263"
                           xFract="0.42487233"
                           y3="1.88863"
                           yFract="0.42108795"
                           z3="8.44953"
                           zFract="0.38576559"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46501"
                           xFract="0.96266935"
                           y3="4.32671"
                           yFract="0.96468099"
                           z3="8.90485"
                           zFract="0.39109357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03806"
                           xFract="0.13408648"
                           y3="0.59967"
                           yFract="0.13370211"
                           z3="5.36648"
                           zFract="0.24903048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3491"
                           xFract="0.13598934"
                           y3="2.8647"
                           yFract="0.63871201"
                           z3="5.51086"
                           zFract="0.24827207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65399"
                           xFract="0.63886443"
                           y3="0.60829"
                           yFract="0.13562402"
                           z3="5.50255"
                           zFract="0.24788344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95993"
                           xFract="0.63984128"
                           y3="2.87278"
                           yFract="0.64051352"
                           z3="5.73645"
                           zFract="0.25136147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18103"
                           xFract="0.28213568"
                           y3="1.25624"
                           yFract="0.28009061"
                           z3="7.45057"
                           zFract="0.34289988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54741"
                           xFract="0.29591241"
                           y3="3.51069"
                           yFract="0.7827416"
                           z3="7.84783"
                           zFract="0.35392264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8149"
                           xFract="0.78453452"
                           y3="1.31751"
                           yFract="0.29375134"
                           z3="7.81512"
                           zFract="0.35238587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1450"
                           xFract="0.79410603"
                           y3="3.54667"
                           yFract="0.79076368"
                           z3="7.98272"
                           zFract="0.35272718"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07619"
                           xFract="0.64573946"
                           y3="3.02205"
                           yFract="0.67379468"
                           z3="10.12519"
                           zFract="0.457704"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28288"
                           xFract="0.42482404"
                           y3="1.8895"
                           yFract="0.42128193"
                           z3="8.44852"
                           zFract="0.38571579"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46352"
                           xFract="0.96251346"
                           y3="4.32552"
                           yFract="0.96441567"
                           z3="8.90647"
                           zFract="0.39117624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03775"
                           xFract="0.13405654"
                           y3="0.5994"
                           yFract="0.13364191"
                           z3="5.36694"
                           zFract="0.24905352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34883"
                           xFract="0.13595714"
                           y3="2.86452"
                           yFract="0.63867188"
                           z3="5.5111"
                           zFract="0.24828447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65373"
                           xFract="0.63884526"
                           y3="0.60801"
                           yFract="0.13556159"
                           z3="5.50269"
                           zFract="0.24789125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9596"
                           xFract="0.63979525"
                           y3="2.87262"
                           yFract="0.64047785"
                           z3="5.73659"
                           zFract="0.25136929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18085"
                           xFract="0.28212753"
                           y3="1.2560"
                           yFract="0.2800371"
                           z3="7.45089"
                           zFract="0.34291588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54744"
                           xFract="0.29595486"
                           y3="3.51036"
                           yFract="0.78266802"
                           z3="7.84798"
                           zFract="0.35393017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81465"
                           xFract="0.78448063"
                           y3="1.31756"
                           yFract="0.29376249"
                           z3="7.81508"
                           zFract="0.35238462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14468"
                           xFract="0.79407416"
                           y3="3.5464"
                           yFract="0.79070348"
                           z3="7.98282"
                           zFract="0.35273327"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07572"
                           xFract="0.64560306"
                           y3="3.02246"
                           yFract="0.67388609"
                           z3="10.12517"
                           zFract="0.45770373"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28293"
                           xFract="0.42481483"
                           y3="1.88967"
                           yFract="0.42131983"
                           z3="8.44833"
                           zFract="0.38570641"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46324"
                           xFract="0.96248376"
                           y3="4.3253"
                           yFract="0.96436662"
                           z3="8.90677"
                           zFract="0.39119156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03706"
                           xFract="0.13404198"
                           y3="0.59833"
                           yFract="0.13340334"
                           z3="5.36804"
                           zFract="0.24910916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34729"
                           xFract="0.13583822"
                           y3="2.86291"
                           yFract="0.63831291"
                           z3="5.51244"
                           zFract="0.24835478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65189"
                           xFract="0.63857616"
                           y3="0.60723"
                           yFract="0.13538768"
                           z3="5.50332"
                           zFract="0.24792757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95799"
                           xFract="0.63958617"
                           y3="2.8717"
                           yFract="0.64027272"
                           z3="5.73651"
                           zFract="0.2513717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18026"
                           xFract="0.28215563"
                           y3="1.25472"
                           yFract="0.27975171"
                           z3="7.45228"
                           zFract="0.34298526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54581"
                           xFract="0.29563307"
                           y3="3.51042"
                           yFract="0.7826814"
                           z3="7.84916"
                           zFract="0.35399041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81345"
                           xFract="0.78434415"
                           y3="1.3167"
                           yFract="0.29357074"
                           z3="7.81496"
                           zFract="0.35238386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14451"
                           xFract="0.79409349"
                           y3="3.54593"
                           yFract="0.79059869"
                           z3="7.98292"
                           zFract="0.35273926"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07506"
                           xFract="0.64528222"
                           y3="3.0242"
                           yFract="0.67427404"
                           z3="10.12451"
                           zFract="0.45767161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28338"
                           xFract="0.42486073"
                           y3="1.89004"
                           yFract="0.42140233"
                           z3="8.44856"
                           zFract="0.38571534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4623"
                           xFract="0.96241642"
                           y3="4.32427"
                           yFract="0.96413697"
                           z3="8.90802"
                           zFract="0.39125493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03701"
                           xFract="0.1340412"
                           y3="0.59825"
                           yFract="0.13338551"
                           z3="5.36811"
                           zFract="0.24911274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34719"
                           xFract="0.13583221"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.51254"
                           zFract="0.24835998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65176"
                           xFract="0.63855769"
                           y3="0.60717"
                           yFract="0.1353743"
                           z3="5.50336"
                           zFract="0.24792993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95788"
                           xFract="0.63957268"
                           y3="2.87163"
                           yFract="0.64025712"
                           z3="5.73651"
                           zFract="0.25137214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18022"
                           xFract="0.28215789"
                           y3="1.25463"
                           yFract="0.27973165"
                           z3="7.45237"
                           zFract="0.34298977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5457"
                           xFract="0.2956118"
                           y3="3.51042"
                           yFract="0.7826814"
                           z3="7.84925"
                           zFract="0.35399497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81336"
                           xFract="0.78433342"
                           y3="1.31664"
                           yFract="0.29355736"
                           z3="7.81496"
                           zFract="0.35238422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1445"
                           xFract="0.79409489"
                           y3="3.5459"
                           yFract="0.790592"
                           z3="7.98293"
                           zFract="0.35273981"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07501"
                           xFract="0.64525922"
                           y3="3.02432"
                           yFract="0.6743008"
                           z3="10.12446"
                           zFract="0.45766919"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28341"
                           xFract="0.4248632"
                           y3="1.89007"
                           yFract="0.42140901"
                           z3="8.44857"
                           zFract="0.38571567"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46223"
                           xFract="0.96241066"
                           y3="4.3242"
                           yFract="0.96412136"
                           z3="8.9081"
                           zFract="0.39125902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03641"
                           xFract="0.13396407"
                           y3="0.5979"
                           yFract="0.13330747"
                           z3="5.36726"
                           zFract="0.24907498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34641"
                           xFract="0.13573362"
                           y3="2.86232"
                           yFract="0.63818136"
                           z3="5.51242"
                           zFract="0.24835736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65106"
                           xFract="0.63846012"
                           y3="0.60683"
                           yFract="0.1352985"
                           z3="5.50318"
                           zFract="0.24792403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95745"
                           xFract="0.63954841"
                           y3="2.8711"
                           yFract="0.64013895"
                           z3="5.73613"
                           zFract="0.25135635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17994"
                           xFract="0.28214263"
                           y3="1.25428"
                           yFract="0.27965361"
                           z3="7.45339"
                           zFract="0.34303926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54467"
                           xFract="0.29534048"
                           y3="3.51107"
                           yFract="0.78282632"
                           z3="7.84979"
                           zFract="0.35402232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81322"
                           xFract="0.78442741"
                           y3="1.31555"
                           yFract="0.29331434"
                           z3="7.81485"
                           zFract="0.35238126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14467"
                           xFract="0.7941533"
                           y3="3.54567"
                           yFract="0.79054072"
                           z3="7.9822"
                           zFract="0.35270528"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07549"
                           xFract="0.64533869"
                           y3="3.02444"
                           yFract="0.67432755"
                           z3="10.12548"
                           zFract="0.4577157"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28318"
                           xFract="0.42487427"
                           y3="1.88957"
                           yFract="0.42129753"
                           z3="8.4494"
                           zFract="0.3857563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46172"
                           xFract="0.9622843"
                           y3="4.32445"
                           yFract="0.9641771"
                           z3="8.90863"
                           zFract="0.39128506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03628"
                           xFract="0.13394671"
                           y3="0.59783"
                           yFract="0.13329186"
                           z3="5.36708"
                           zFract="0.24906698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34625"
                           xFract="0.13571379"
                           y3="2.86222"
                           yFract="0.63815907"
                           z3="5.51239"
                           zFract="0.24835658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65091"
                           xFract="0.63844001"
                           y3="0.60675"
                           yFract="0.13528066"
                           z3="5.50315"
                           zFract="0.24792318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95736"
                           xFract="0.63954323"
                           y3="2.87099"
                           yFract="0.64011442"
                           z3="5.73605"
                           zFract="0.25135302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17989"
                           xFract="0.28214185"
                           y3="1.2542"
                           yFract="0.27963577"
                           z3="7.4536"
                           zFract="0.34304944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54445"
                           xFract="0.29528351"
                           y3="3.5112"
                           yFract="0.78285531"
                           z3="7.84991"
                           zFract="0.3540284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81319"
                           xFract="0.78444715"
                           y3="1.31532"
                           yFract="0.29326306"
                           z3="7.81483"
                           zFract="0.35238079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14471"
                           xFract="0.79416547"
                           y3="3.54563"
                           yFract="0.7905318"
                           z3="7.98204"
                           zFract="0.35269769"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07559"
                           xFract="0.6453558"
                           y3="3.02446"
                           yFract="0.67433201"
                           z3="10.12569"
                           zFract="0.45772528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28314"
                           xFract="0.42487764"
                           y3="1.88947"
                           yFract="0.42127524"
                           z3="8.44957"
                           zFract="0.3857646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46161"
                           xFract="0.96225748"
                           y3="4.3245"
                           yFract="0.96418825"
                           z3="8.90874"
                           zFract="0.39129049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03588"
                           xFract="0.13389826"
                           y3="0.59757"
                           yFract="0.13323389"
                           z3="5.36655"
                           zFract="0.24904358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34566"
                           xFract="0.13564304"
                           y3="2.86183"
                           yFract="0.63807211"
                           z3="5.51222"
                           zFract="0.24835091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65024"
                           xFract="0.63834269"
                           y3="0.60646"
                           yFract="0.135216"
                           z3="5.50296"
                           zFract="0.24791664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95685"
                           xFract="0.6394935"
                           y3="2.87055"
                           yFract="0.64001632"
                           z3="5.73587"
                           zFract="0.25134674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17966"
                           xFract="0.28212071"
                           y3="1.25399"
                           yFract="0.27958895"
                           z3="7.45421"
                           zFract="0.34307921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5443"
                           xFract="0.29529338"
                           y3="3.51085"
                           yFract="0.78277727"
                           z3="7.85026"
                           zFract="0.35404592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81289"
                           xFract="0.78439471"
                           y3="1.31527"
                           yFract="0.29325191"
                           z3="7.81463"
                           zFract="0.35237231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14421"
                           xFract="0.794131"
                           y3="3.54507"
                           yFract="0.79040695"
                           z3="7.98151"
                           zFract="0.35267508"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.07645"
                           xFract="0.64549097"
                           y3="3.02474"
                           yFract="0.67439444"
                           z3="10.12625"
                           zFract="0.45774873"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.28305"
                           xFract="0.42490578"
                           y3="1.88906"
                           yFract="0.42118383"
                           z3="8.4504"
                           zFract="0.38580468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46102"
                           xFract="0.96211787"
                           y3="4.32473"
                           yFract="0.96423953"
                           z3="8.90945"
                           zFract="0.39132528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2BrCu16">
                     <atomArray count="2 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.71818921</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.69870710</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.71169517</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5502</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1666533E-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="1.03588"
                        xFract="0.13389826"
                        y3="0.59757"
                        yFract="0.13323389"
                        z3="5.36655"
                        zFract="0.24904358"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34566"
                        xFract="0.13564304"
                        y3="2.86183"
                        yFract="0.63807211"
                        z3="5.51222"
                        zFract="0.24835091"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65024"
                        xFract="0.63834269"
                        y3="0.60646"
                        yFract="0.135216"
                        z3="5.50296"
                        zFract="0.24791664"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95685"
                        xFract="0.6394935"
                        y3="2.87055"
                        yFract="0.64001632"
                        z3="5.73587"
                        zFract="0.25134674"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.17966"
                        xFract="0.28212071"
                        y3="1.25399"
                        yFract="0.27958895"
                        z3="7.45421"
                        zFract="0.34307921"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5443"
                        xFract="0.29529338"
                        y3="3.51085"
                        yFract="0.78277727"
                        z3="7.85026"
                        zFract="0.35404592"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81289"
                        xFract="0.78439471"
                        y3="1.31527"
                        yFract="0.29325191"
                        z3="7.81463"
                        zFract="0.35237231"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14421"
                        xFract="0.794131"
                        y3="3.54507"
                        yFract="0.79040695"
                        z3="7.98151"
                        zFract="0.35267508"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.07645"
                        xFract="0.64549097"
                        y3="3.02474"
                        yFract="0.67439444"
                        z3="10.12625"
                        zFract="0.45774873"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.28305"
                        xFract="0.42490578"
                        y3="1.88906"
                        yFract="0.42118383"
                        z3="8.4504"
                        zFract="0.38580468"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.46102"
                        xFract="0.96211787"
                        y3="4.32473"
                        yFract="0.96423953"
                        z3="8.90945"
                        zFract="0.39132528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2BrCu16">
                  <atomArray count="2 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
