<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-26T14:47:46.000</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="1.05845663"
                        xFract="0.13673639"
                        y3="0.61131531"
                        yFract="0.13629854"
                        z3="5.40791683"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361061"
                        xFract="0.13777248"
                        y3="2.85649646"
                        yFract="0.63688295"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469521"
                        xFract="0.63671078"
                        y3="0.61150166"
                        yFract="0.13634009"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974634"
                        xFract="0.63774831"
                        y3="2.85649081"
                        yFract="0.63688169"
                        z3="5.64167365"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751368"
                        xFract="0.28815687"
                        y3="1.26553357"
                        yFract="0.2821627"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5158606"
                        xFract="0.28938392"
                        y3="3.51455335"
                        yFract="0.78360297"
                        z3="7.69390479"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511751"
                        xFract="0.78840578"
                        y3="1.26562466"
                        yFract="0.28218301"
                        z3="7.81766021"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193011"
                        xFract="0.78943649"
                        y3="3.51374146"
                        yFract="0.78342195"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45890722"
                        xFract="0.44609456"
                        y3="2.0043965"
                        yFract="0.44689919"
                        z3="10.00139911"
                        zFract="0.45823359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.14500126"
                        xFract="0.57882245"
                        y3="2.00362241"
                        yFract="0.4467266"
                        z3="10.16470424"
                        zFract="0.46395492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="H2Cu16">
                  <atomArray count="2 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</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="1.05845661"
                        xFract="0.13673639"
                        y3="0.61131532"
                        yFract="0.13629854"
                        z3="5.40791689"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361061"
                        xFract="0.13777248"
                        y3="2.85649644"
                        yFract="0.63688295"
                        z3="5.4832535"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469523"
                        xFract="0.63671078"
                        y3="0.61150165"
                        yFract="0.13634009"
                        z3="5.56820233"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974632"
                        xFract="0.63774831"
                        y3="2.85649081"
                        yFract="0.63688169"
                        z3="5.64167359"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2175137"
                        xFract="0.28815687"
                        y3="1.26553355"
                        yFract="0.2821627"
                        z3="7.65928647"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5158606"
                        xFract="0.28938392"
                        y3="3.51455336"
                        yFract="0.78360297"
                        z3="7.69390471"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8051175"
                        xFract="0.78840578"
                        y3="1.26562467"
                        yFract="0.28218301"
                        z3="7.81766019"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1019301"
                        xFract="0.78943649"
                        y3="3.51374147"
                        yFract="0.78342195"
                        z3="7.85504389"
                        zFract="0.34688657"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45890723"
                        xFract="0.44609456"
                        y3="2.00439651"
                        yFract="0.44689919"
                        z3="10.00139907"
                        zFract="0.45823359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.14500127"
                        xFract="0.57882245"
                        y3="2.00362241"
                        yFract="0.4467266"
                        z3="10.16470422"
                        zFract="0.46395492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="H2Cu16">
                  <atomArray count="2 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</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">178.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 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>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05846"
                           xFract="0.13673652"
                           y3="0.61132"
                           yFract="0.13629959"
                           z3="5.40792"
                           zFract="0.25090604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35361"
                           xFract="0.13777197"
                           y3="2.8565"
                           yFract="0.63688374"
                           z3="5.48325"
                           zFract="0.24697095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.63671189"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.5682"
                           zFract="0.25100025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.63774911"
                           y3="2.85649"
                           yFract="0.63688151"
                           z3="5.64167"
                           zFract="0.24697807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21751"
                           xFract="0.28815655"
                           y3="1.26553"
                           yFract="0.2821619"
                           z3="7.65929"
                           zFract="0.35262016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51586"
                           xFract="0.28938418"
                           y3="3.51455"
                           yFract="0.78360222"
                           z3="7.6939"
                           zFract="0.34674949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80512"
                           xFract="0.78840678"
                           y3="1.26562"
                           yFract="0.28218197"
                           z3="7.81766"
                           zFract="0.35262051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10193"
                           xFract="0.78943663"
                           y3="3.51374"
                           yFract="0.78342163"
                           z3="7.85504"
                           zFract="0.34688639"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45891"
                           xFract="0.44609471"
                           y3="2.0044"
                           yFract="0.44689997"
                           z3="10.0014"
                           zFract="0.45823362"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.1450"
                           xFract="0.57882247"
                           y3="2.00362"
                           yFract="0.44672606"
                           z3="10.1647"
                           zFract="0.46395473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05844"
                           xFract="0.13663381"
                           y3="0.61221"
                           yFract="0.13649802"
                           z3="5.40705"
                           zFract="0.25086359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35363"
                           xFract="0.13786691"
                           y3="2.85568"
                           yFract="0.63670091"
                           z3="5.48566"
                           zFract="0.24708589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6448"
                           xFract="0.63661461"
                           y3="0.61255"
                           yFract="0.13657383"
                           z3="5.56738"
                           zFract="0.25095955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93943"
                           xFract="0.63778387"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.64407"
                           zFract="0.2470936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21681"
                           xFract="0.28799346"
                           y3="1.26578"
                           yFract="0.28221764"
                           z3="7.65529"
                           zFract="0.35243316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51556"
                           xFract="0.28929175"
                           y3="3.51486"
                           yFract="0.78367134"
                           z3="7.69317"
                           zFract="0.34671542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80598"
                           xFract="0.78857526"
                           y3="1.2656"
                           yFract="0.28217751"
                           z3="7.8137"
                           zFract="0.35243135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10229"
                           xFract="0.78956953"
                           y3="3.51317"
                           yFract="0.78329454"
                           z3="7.85501"
                           zFract="0.34688489"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44626"
                           xFract="0.44366686"
                           y3="2.00424"
                           yFract="0.4468643"
                           z3="10.00044"
                           zFract="0.45822512"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15765"
                           xFract="0.58126809"
                           y3="2.00362"
                           yFract="0.44672606"
                           z3="10.17014"
                           zFract="0.46417472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05844"
                           xFract="0.13657606"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.40654"
                           zFract="0.25083868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35364"
                           xFract="0.13792104"
                           y3="2.85521"
                           yFract="0.63659612"
                           z3="5.48705"
                           zFract="0.24715219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64486"
                           xFract="0.63655846"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.5669"
                           zFract="0.25093572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.63780377"
                           y3="2.85511"
                           yFract="0.63657383"
                           z3="5.64545"
                           zFract="0.24716007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21641"
                           xFract="0.28790058"
                           y3="1.26592"
                           yFract="0.28224886"
                           z3="7.65298"
                           zFract="0.35232517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51538"
                           xFract="0.28923696"
                           y3="3.51504"
                           yFract="0.78371147"
                           z3="7.69274"
                           zFract="0.34669536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80648"
                           xFract="0.78867304"
                           y3="1.26559"
                           yFract="0.28217528"
                           z3="7.81141"
                           zFract="0.35232195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1025"
                           xFract="0.78964678"
                           y3="3.51284"
                           yFract="0.78322096"
                           z3="7.85499"
                           zFract="0.34688389"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43894"
                           xFract="0.44226058"
                           y3="2.00416"
                           yFract="0.44684646"
                           z3="9.99988"
                           zFract="0.45821998"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16497"
                           xFract="0.58268437"
                           y3="2.00361"
                           yFract="0.44672383"
                           z3="10.17328"
                           zFract="0.46430166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05842"
                           xFract="0.13646335"
                           y3="0.61371"
                           yFract="0.13683246"
                           z3="5.40533"
                           zFract="0.25078005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35366"
                           xFract="0.13802264"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.48985"
                           zFract="0.24728562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.63645476"
                           y3="0.61432"
                           yFract="0.13696846"
                           z3="5.56583"
                           zFract="0.25088296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93889"
                           xFract="0.63784162"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.64825"
                           zFract="0.24729469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21563"
                           xFract="0.28771868"
                           y3="1.2662"
                           yFract="0.28231129"
                           z3="7.64808"
                           zFract="0.35209592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51503"
                           xFract="0.28912931"
                           y3="3.5154"
                           yFract="0.78379174"
                           z3="7.69193"
                           zFract="0.34665758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80743"
                           xFract="0.7888567"
                           y3="1.26559"
                           yFract="0.28217528"
                           z3="7.80662"
                           zFract="0.35209336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10291"
                           xFract="0.78979491"
                           y3="3.51222"
                           yFract="0.78308273"
                           z3="7.85497"
                           zFract="0.3468828"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43919"
                           xFract="0.44233335"
                           y3="2.00394"
                           yFract="0.44679741"
                           z3="10.00243"
                           zFract="0.45833985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16476"
                           xFract="0.58264377"
                           y3="2.00361"
                           yFract="0.44672383"
                           z3="10.17625"
                           zFract="0.4644423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05837"
                           xFract="0.13612716"
                           y3="0.61665"
                           yFract="0.13748796"
                           z3="5.4017"
                           zFract="0.25060413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35371"
                           xFract="0.13832662"
                           y3="2.85168"
                           yFract="0.63580908"
                           z3="5.49825"
                           zFract="0.24768596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64536"
                           xFract="0.63614091"
                           y3="0.61779"
                           yFract="0.13774213"
                           z3="5.56259"
                           zFract="0.25072333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93782"
                           xFract="0.63795017"
                           y3="2.85132"
                           yFract="0.63572881"
                           z3="5.65664"
                           zFract="0.2476981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21331"
                           xFract="0.28717798"
                           y3="1.26703"
                           yFract="0.28249634"
                           z3="7.63338"
                           zFract="0.35140813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51396"
                           xFract="0.2888025"
                           y3="3.51648"
                           yFract="0.78403253"
                           z3="7.6895"
                           zFract="0.34654429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.7894088"
                           y3="1.26558"
                           yFract="0.28217305"
                           z3="7.79225"
                           zFract="0.35140762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10413"
                           xFract="0.79023734"
                           y3="3.51036"
                           yFract="0.78266802"
                           z3="7.85489"
                           zFract="0.34687862"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43993"
                           xFract="0.44254971"
                           y3="2.00328"
                           yFract="0.44665026"
                           z3="10.01006"
                           zFract="0.45869857"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16412"
                           xFract="0.58252337"
                           y3="2.00358"
                           yFract="0.44671714"
                           z3="10.18513"
                           zFract="0.46486289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05826"
                           xFract="0.13545285"
                           y3="0.62253"
                           yFract="0.13879896"
                           z3="5.39443"
                           zFract="0.25025185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35381"
                           xFract="0.13893347"
                           y3="2.84639"
                           yFract="0.63462962"
                           z3="5.51506"
                           zFract="0.24848709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6461"
                           xFract="0.6355132"
                           y3="0.62473"
                           yFract="0.13928947"
                           z3="5.55612"
                           zFract="0.25040455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93568"
                           xFract="0.63816839"
                           y3="2.84563"
                           yFract="0.63446017"
                           z3="5.67343"
                           zFract="0.24850542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20866"
                           xFract="0.28609241"
                           y3="1.26871"
                           yFract="0.28287092"
                           z3="7.60398"
                           zFract="0.35003254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51183"
                           xFract="0.2881497"
                           y3="3.51865"
                           yFract="0.78451636"
                           z3="7.68464"
                           zFract="0.34631767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81598"
                           xFract="0.79051189"
                           y3="1.26557"
                           yFract="0.28217082"
                           z3="7.76352"
                           zFract="0.35003658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10657"
                           xFract="0.79112111"
                           y3="3.50665"
                           yFract="0.78184084"
                           z3="7.85474"
                           zFract="0.3468707"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4414"
                           xFract="0.44298051"
                           y3="2.00196"
                           yFract="0.44635595"
                           z3="10.02533"
                           zFract="0.45941651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16284"
                           xFract="0.58228146"
                           y3="2.00353"
                           yFract="0.446706"
                           z3="10.20291"
                           zFract="0.46570499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05806"
                           xFract="0.13410809"
                           y3="0.63429"
                           yFract="0.14142097"
                           z3="5.3799"
                           zFract="0.2495477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35402"
                           xFract="0.14015022"
                           y3="2.8358"
                           yFract="0.63226848"
                           z3="5.54868"
                           zFract="0.25008934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64759"
                           xFract="0.6342586"
                           y3="0.63862"
                           yFract="0.14238638"
                           z3="5.54317"
                           zFract="0.24976646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9314"
                           xFract="0.63860372"
                           y3="2.83426"
                           yFract="0.63192512"
                           z3="5.7070"
                           zFract="0.25011957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19935"
                           xFract="0.28391935"
                           y3="1.27207"
                           yFract="0.28362006"
                           z3="7.54518"
                           zFract="0.3472814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50758"
                           xFract="0.28684716"
                           y3="3.52298"
                           yFract="0.78548177"
                           z3="7.67492"
                           zFract="0.34586441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82738"
                           xFract="0.79271806"
                           y3="1.26555"
                           yFract="0.28216636"
                           z3="7.70605"
                           zFract="0.34729403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11144"
                           xFract="0.7928867"
                           y3="3.49923"
                           yFract="0.78018648"
                           z3="7.85443"
                           zFract="0.34685442"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44436"
                           xFract="0.44384597"
                           y3="1.99932"
                           yFract="0.44576734"
                           z3="10.05587"
                           zFract="0.46085232"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16029"
                           xFract="0.58179958"
                           y3="2.00343"
                           yFract="0.4466837"
                           z3="10.23846"
                           zFract="0.46738868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05813"
                           xFract="0.13455254"
                           y3="0.63041"
                           yFract="0.14055588"
                           z3="5.38469"
                           zFract="0.24977983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35395"
                           xFract="0.13974797"
                           y3="2.8393"
                           yFract="0.63304884"
                           z3="5.53759"
                           zFract="0.24956081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6471"
                           xFract="0.63467254"
                           y3="0.63404"
                           yFract="0.14136523"
                           z3="5.54744"
                           zFract="0.24997686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93281"
                           xFract="0.63845983"
                           y3="2.83801"
                           yFract="0.63276122"
                           z3="5.69593"
                           zFract="0.24958729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20242"
                           xFract="0.28463615"
                           y3="1.27096"
                           yFract="0.28337257"
                           z3="7.56457"
                           zFract="0.34818862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50898"
                           xFract="0.28727664"
                           y3="3.52155"
                           yFract="0.78516294"
                           z3="7.67813"
                           zFract="0.3460141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82362"
                           xFract="0.79199114"
                           y3="1.26555"
                           yFract="0.28216636"
                           z3="7.7250"
                           zFract="0.34819836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10983"
                           xFract="0.79230334"
                           y3="3.50168"
                           yFract="0.78073273"
                           z3="7.85453"
                           zFract="0.34685969"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44338"
                           xFract="0.44355988"
                           y3="2.00019"
                           yFract="0.44596131"
                           z3="10.0458"
                           zFract="0.4603789"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16113"
                           xFract="0.58195864"
                           y3="2.00346"
                           yFract="0.44669039"
                           z3="10.22673"
                           zFract="0.46683314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05926"
                           xFract="0.135293"
                           y3="0.62571"
                           yFract="0.13950797"
                           z3="5.37169"
                           zFract="0.24917147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35308"
                           xFract="0.13908666"
                           y3="2.84374"
                           yFract="0.63403878"
                           z3="5.53429"
                           zFract="0.24940031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64716"
                           xFract="0.63535273"
                           y3="0.62802"
                           yFract="0.14002301"
                           z3="5.53805"
                           zFract="0.249544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93373"
                           xFract="0.63806461"
                           y3="2.84317"
                           yFract="0.63391169"
                           z3="5.69399"
                           zFract="0.24948455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20518"
                           xFract="0.28538076"
                           y3="1.26906"
                           yFract="0.28294895"
                           z3="7.55143"
                           zFract="0.34756429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50947"
                           xFract="0.28721921"
                           y3="3.52292"
                           yFract="0.78546839"
                           z3="7.67965"
                           zFract="0.34608207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82172"
                           xFract="0.79168934"
                           y3="1.26496"
                           yFract="0.28203482"
                           z3="7.71173"
                           zFract="0.34757916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10846"
                           xFract="0.79157868"
                           y3="3.50582"
                           yFract="0.78165579"
                           z3="7.85639"
                           zFract="0.34694443"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44716"
                           xFract="0.44442505"
                           y3="1.99898"
                           yFract="0.44569153"
                           z3="10.06041"
                           zFract="0.46105887"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15709"
                           xFract="0.58119647"
                           y3="2.00329"
                           yFract="0.44665249"
                           z3="10.24196"
                           zFract="0.46756317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06176"
                           xFract="0.13693248"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.34289"
                           zFract="0.24782373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35116"
                           xFract="0.13762261"
                           y3="2.85358"
                           yFract="0.6362327"
                           z3="5.52699"
                           zFract="0.24904522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6473"
                           xFract="0.63686026"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.51724"
                           zFract="0.24858468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93575"
                           xFract="0.6371857"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.6897"
                           zFract="0.24925736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21129"
                           xFract="0.28702735"
                           y3="1.26487"
                           yFract="0.28201475"
                           z3="7.52235"
                           zFract="0.34618255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51055"
                           xFract="0.28709371"
                           y3="3.52593"
                           yFract="0.7861395"
                           z3="7.6830"
                           zFract="0.34623188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81752"
                           xFract="0.79102174"
                           y3="1.26366"
                           yFract="0.28174497"
                           z3="7.68234"
                           zFract="0.34620772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.78997528"
                           y3="3.5150"
                           yFract="0.78370255"
                           z3="7.8605"
                           zFract="0.3471316"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45553"
                           xFract="0.44634086"
                           y3="1.9963"
                           yFract="0.445094"
                           z3="10.09276"
                           zFract="0.46256449"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14813"
                           xFract="0.57950756"
                           y3="2.0029"
                           yFract="0.44656553"
                           z3="10.27567"
                           zFract="0.46917909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06211"
                           xFract="0.13717451"
                           y3="0.61373"
                           yFract="0.13683692"
                           z3="5.33867"
                           zFract="0.24762638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35088"
                           xFract="0.13740966"
                           y3="2.85501"
                           yFract="0.63655153"
                           z3="5.52543"
                           zFract="0.24897009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64734"
                           xFract="0.63708789"
                           y3="0.61271"
                           yFract="0.1366095"
                           z3="5.51402"
                           zFract="0.24843605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93607"
                           xFract="0.63706542"
                           y3="2.85624"
                           yFract="0.63682577"
                           z3="5.68851"
                           zFract="0.24919759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21227"
                           xFract="0.28727456"
                           y3="1.26435"
                           yFract="0.28189881"
                           z3="7.51819"
                           zFract="0.34598444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51071"
                           xFract="0.28708022"
                           y3="3.52633"
                           yFract="0.78622869"
                           z3="7.68349"
                           zFract="0.34625385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81685"
                           xFract="0.7909011"
                           y3="1.26358"
                           yFract="0.28172713"
                           z3="7.6781"
                           zFract="0.34600987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10495"
                           xFract="0.7897295"
                           y3="3.51636"
                           yFract="0.78400578"
                           z3="7.86106"
                           zFract="0.34715714"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45362"
                           xFract="0.4460238"
                           y3="1.99583"
                           yFract="0.44498921"
                           z3="10.09721"
                           zFract="0.4627806"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.1499"
                           xFract="0.57985308"
                           y3="2.00287"
                           yFract="0.44655884"
                           z3="10.28203"
                           zFract="0.4694739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06316"
                           xFract="0.13790172"
                           y3="0.60901"
                           yFract="0.13578455"
                           z3="5.32602"
                           zFract="0.24703479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35007"
                           xFract="0.13677661"
                           y3="2.8593"
                           yFract="0.63750803"
                           z3="5.52078"
                           zFract="0.24874601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64746"
                           xFract="0.6377708"
                           y3="0.60677"
                           yFract="0.13528512"
                           z3="5.50435"
                           zFract="0.24798969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93703"
                           xFract="0.63670348"
                           y3="2.86117"
                           yFract="0.63792496"
                           z3="5.68496"
                           zFract="0.24901921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21521"
                           xFract="0.2880151"
                           y3="1.2628"
                           yFract="0.28155322"
                           z3="7.50573"
                           zFract="0.34539106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51121"
                           xFract="0.28704361"
                           y3="3.52753"
                           yFract="0.78649624"
                           z3="7.68494"
                           zFract="0.34631877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81485"
                           xFract="0.79053998"
                           y3="1.26335"
                           yFract="0.28167585"
                           z3="7.66539"
                           zFract="0.34541676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1035"
                           xFract="0.78899493"
                           y3="3.52045"
                           yFract="0.78491768"
                           z3="7.86272"
                           zFract="0.34723277"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4479"
                           xFract="0.44507344"
                           y3="1.99443"
                           yFract="0.44467707"
                           z3="10.11054"
                           zFract="0.46342794"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15522"
                           xFract="0.58089492"
                           y3="2.00275"
                           yFract="0.44653209"
                           z3="10.30108"
                           zFract="0.47035695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06526"
                           xFract="0.13935725"
                           y3="0.59956"
                           yFract="0.13367758"
                           z3="5.30072"
                           zFract="0.24585162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34844"
                           xFract="0.13551079"
                           y3="2.86786"
                           yFract="0.63941656"
                           z3="5.51147"
                           zFract="0.24829746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64769"
                           xFract="0.63913469"
                           y3="0.59489"
                           yFract="0.13263636"
                           z3="5.48503"
                           zFract="0.24709793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93896"
                           xFract="0.63598264"
                           y3="2.87102"
                           yFract="0.64012111"
                           z3="5.67785"
                           zFract="0.24866195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2211"
                           xFract="0.28949921"
                           y3="1.25969"
                           yFract="0.28085982"
                           z3="7.48081"
                           zFract="0.3442043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51221"
                           xFract="0.2869715"
                           y3="3.52992"
                           yFract="0.78702911"
                           z3="7.68785"
                           zFract="0.3464491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81083"
                           xFract="0.789815"
                           y3="1.26288"
                           yFract="0.28157106"
                           z3="7.63995"
                           zFract="0.34422966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1006"
                           xFract="0.7875269"
                           y3="3.52862"
                           yFract="0.78673926"
                           z3="7.86605"
                           zFract="0.3473845"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43647"
                           xFract="0.44317578"
                           y3="1.99162"
                           yFract="0.44405055"
                           z3="10.13721"
                           zFract="0.4647231"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.16586"
                           xFract="0.58297749"
                           y3="2.00252"
                           yFract="0.44648081"
                           z3="10.33918"
                           zFract="0.47212303"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06391"
                           xFract="0.13841878"
                           y3="0.60566"
                           yFract="0.13503764"
                           z3="5.31706"
                           zFract="0.24661576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34949"
                           xFract="0.13632796"
                           y3="2.86233"
                           yFract="0.63818359"
                           z3="5.51748"
                           zFract="0.24858703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.63825384"
                           y3="0.60256"
                           yFract="0.13434646"
                           z3="5.49751"
                           zFract="0.24767398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93771"
                           xFract="0.63644845"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.68244"
                           zFract="0.24889262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21729"
                           xFract="0.28853939"
                           y3="1.2617"
                           yFract="0.28130797"
                           z3="7.49691"
                           zFract="0.34497104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.28701687"
                           y3="3.52838"
                           yFract="0.78668575"
                           z3="7.68597"
                           zFract="0.34636491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81343"
                           xFract="0.79028434"
                           y3="1.26318"
                           yFract="0.28163795"
                           z3="7.65639"
                           zFract="0.34499679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78847676"
                           y3="3.52334"
                           yFract="0.78556204"
                           z3="7.8639"
                           zFract="0.34728652"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44386"
                           xFract="0.44440346"
                           y3="1.99343"
                           yFract="0.44445411"
                           z3="10.11998"
                           zFract="0.46388636"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15899"
                           xFract="0.58163266"
                           y3="2.00267"
                           yFract="0.44651425"
                           z3="10.31456"
                           zFract="0.47098178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06389"
                           xFract="0.13844157"
                           y3="0.60542"
                           yFract="0.13498413"
                           z3="5.31598"
                           zFract="0.24656529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34949"
                           xFract="0.13632352"
                           y3="2.86237"
                           yFract="0.63819251"
                           z3="5.51625"
                           zFract="0.24852897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64767"
                           xFract="0.63830563"
                           y3="0.60232"
                           yFract="0.13429295"
                           z3="5.49608"
                           zFract="0.24760658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93775"
                           xFract="0.63645507"
                           y3="2.86466"
                           yFract="0.63870309"
                           z3="5.68107"
                           zFract="0.24882789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21757"
                           xFract="0.28856354"
                           y3="1.26197"
                           yFract="0.28136817"
                           z3="7.49529"
                           zFract="0.3448934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51155"
                           xFract="0.28701161"
                           y3="3.52841"
                           yFract="0.78669244"
                           z3="7.68585"
                           zFract="0.34635923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81331"
                           xFract="0.79022782"
                           y3="1.26348"
                           yFract="0.28170484"
                           z3="7.65467"
                           zFract="0.34491554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10232"
                           xFract="0.78842029"
                           y3="3.52357"
                           yFract="0.78561332"
                           z3="7.86377"
                           zFract="0.34728047"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44407"
                           xFract="0.44447738"
                           y3="1.99313"
                           yFract="0.44438722"
                           z3="10.12348"
                           zFract="0.46405128"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15862"
                           xFract="0.58156668"
                           y3="2.00262"
                           yFract="0.4465031"
                           z3="10.3185"
                           zFract="0.4711687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06384"
                           xFract="0.13851408"
                           y3="0.60468"
                           yFract="0.13481914"
                           z3="5.31272"
                           zFract="0.24641297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34949"
                           xFract="0.13630797"
                           y3="2.86251"
                           yFract="0.63822373"
                           z3="5.51256"
                           zFract="0.24835476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.6384621"
                           y3="0.60159"
                           yFract="0.13413019"
                           z3="5.4918"
                           zFract="0.24740488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93788"
                           xFract="0.63647909"
                           y3="2.86467"
                           yFract="0.63870532"
                           z3="5.67696"
                           zFract="0.24863371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2184"
                           xFract="0.28863182"
                           y3="1.2628"
                           yFract="0.28155322"
                           z3="7.49041"
                           zFract="0.34465953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51152"
                           xFract="0.28699359"
                           y3="3.52852"
                           yFract="0.78671697"
                           z3="7.6855"
                           zFract="0.34634263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81296"
                           xFract="0.7900602"
                           y3="1.26438"
                           yFract="0.2819055"
                           z3="7.64952"
                           zFract="0.34467223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10187"
                           xFract="0.78825777"
                           y3="3.52425"
                           yFract="0.78576493"
                           z3="7.86339"
                           zFract="0.34726271"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44472"
                           xFract="0.444703"
                           y3="1.99223"
                           yFract="0.44418655"
                           z3="10.1340"
                           zFract="0.46454692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15751"
                           xFract="0.58136874"
                           y3="2.00247"
                           yFract="0.44646966"
                           z3="10.33032"
                           zFract="0.47172947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06374"
                           xFract="0.13865801"
                           y3="0.60321"
                           yFract="0.13449138"
                           z3="5.3062"
                           zFract="0.24610829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34948"
                           xFract="0.13627494"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.50517"
                           zFract="0.24800588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64884"
                           xFract="0.63877616"
                           y3="0.60012"
                           yFract="0.13380244"
                           z3="5.48322"
                           zFract="0.24700054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93813"
                           xFract="0.6365252"
                           y3="2.86469"
                           yFract="0.63870978"
                           z3="5.66872"
                           zFract="0.24824444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22006"
                           xFract="0.28876838"
                           y3="1.26446"
                           yFract="0.28192334"
                           z3="7.48066"
                           zFract="0.34419226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51146"
                           xFract="0.28695756"
                           y3="3.52874"
                           yFract="0.78676602"
                           z3="7.68478"
                           zFract="0.34630848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81226"
                           xFract="0.78972606"
                           y3="1.26617"
                           yFract="0.2823046"
                           z3="7.63922"
                           zFract="0.34418562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10095"
                           xFract="0.78792775"
                           y3="3.52562"
                           yFract="0.78607038"
                           z3="7.86261"
                           zFract="0.3472263"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44603"
                           xFract="0.44515728"
                           y3="1.99042"
                           yFract="0.443783"
                           z3="10.15502"
                           zFract="0.46553725"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15531"
                           xFract="0.58097674"
                           y3="2.00217"
                           yFract="0.44640277"
                           z3="10.35395"
                           zFract="0.47285046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06354"
                           xFract="0.13894587"
                           y3="0.60027"
                           yFract="0.13383588"
                           z3="5.29317"
                           zFract="0.24549942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34945"
                           xFract="0.13620805"
                           y3="2.86334"
                           yFract="0.63840878"
                           z3="5.4904"
                           zFract="0.24730865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65041"
                           xFract="0.63940621"
                           y3="0.59718"
                           yFract="0.13314694"
                           z3="5.46606"
                           zFract="0.24619183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93863"
                           xFract="0.6366152"
                           y3="2.86475"
                           yFract="0.63872316"
                           z3="5.65226"
                           zFract="0.24746682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22337"
                           xFract="0.28904068"
                           y3="1.26777"
                           yFract="0.28266133"
                           z3="7.46116"
                           zFract="0.34325776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51134"
                           xFract="0.28688438"
                           y3="3.52919"
                           yFract="0.78686635"
                           z3="7.68335"
                           zFract="0.34624066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81086"
                           xFract="0.78905669"
                           y3="1.26976"
                           yFract="0.28310502"
                           z3="7.61863"
                           zFract="0.34321285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09912"
                           xFract="0.78727076"
                           y3="3.52835"
                           yFract="0.78667906"
                           z3="7.86107"
                           zFract="0.34715441"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44863"
                           xFract="0.44606087"
                           y3="1.98681"
                           yFract="0.44297811"
                           z3="10.19707"
                           zFract="0.46751842"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15089"
                           xFract="0.58018886"
                           y3="2.00157"
                           yFract="0.446269"
                           z3="10.40122"
                           zFract="0.47509298"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06326"
                           xFract="0.13883621"
                           y3="0.60077"
                           yFract="0.13394736"
                           z3="5.29379"
                           zFract="0.24552863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34969"
                           xFract="0.13640772"
                           y3="2.86196"
                           yFract="0.6381011"
                           z3="5.48818"
                           zFract="0.24720559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6505"
                           xFract="0.63932143"
                           y3="0.5981"
                           yFract="0.13335206"
                           z3="5.46418"
                           zFract="0.24610139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93843"
                           xFract="0.63675202"
                           y3="2.86317"
                           yFract="0.63837088"
                           z3="5.64916"
                           zFract="0.24732387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22339"
                           xFract="0.28883686"
                           y3="1.26964"
                           yFract="0.28307827"
                           z3="7.45762"
                           zFract="0.34308767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5111"
                           xFract="0.28684353"
                           y3="3.52914"
                           yFract="0.7868552"
                           z3="7.68082"
                           zFract="0.34612214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81128"
                           xFract="0.78896574"
                           y3="1.27131"
                           yFract="0.28345061"
                           z3="7.61484"
                           zFract="0.34303035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09901"
                           xFract="0.78729947"
                           y3="3.5279"
                           yFract="0.78657873"
                           z3="7.85826"
                           zFract="0.34702299"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44593"
                           xFract="0.44567438"
                           y3="1.98559"
                           yFract="0.4427061"
                           z3="10.2095"
                           zFract="0.46811432"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15286"
                           xFract="0.58058527"
                           y3="2.00143"
                           yFract="0.44623778"
                           z3="10.41723"
                           zFract="0.47584239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06278"
                           xFract="0.13865012"
                           y3="0.60161"
                           yFract="0.13413465"
                           z3="5.29485"
                           zFract="0.24557859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35008"
                           xFract="0.13674078"
                           y3="2.85964"
                           yFract="0.63758383"
                           z3="5.48445"
                           zFract="0.24703247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65064"
                           xFract="0.63917635"
                           y3="0.59965"
                           yFract="0.13369765"
                           z3="5.46103"
                           zFract="0.24594988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9381"
                           xFract="0.63698031"
                           y3="2.86054"
                           yFract="0.6377845"
                           z3="5.64396"
                           zFract="0.24708404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22343"
                           xFract="0.28849586"
                           y3="1.27278"
                           yFract="0.28377836"
                           z3="7.45169"
                           zFract="0.34280271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51072"
                           xFract="0.28677895"
                           y3="3.52906"
                           yFract="0.78683736"
                           z3="7.67659"
                           zFract="0.34592393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8120"
                           xFract="0.78881729"
                           y3="1.2739"
                           yFract="0.28402808"
                           z3="7.60847"
                           zFract="0.34272361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09881"
                           xFract="0.78734521"
                           y3="3.52714"
                           yFract="0.78640928"
                           z3="7.85354"
                           zFract="0.34680229"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44141"
                           xFract="0.44502821"
                           y3="1.98354"
                           yFract="0.44224904"
                           z3="10.23035"
                           zFract="0.46911385"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15618"
                           xFract="0.58125266"
                           y3="2.0012"
                           yFract="0.4461865"
                           z3="10.44407"
                           zFract="0.47709869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06247"
                           xFract="0.138498"
                           y3="0.60244"
                           yFract="0.13431971"
                           z3="5.29738"
                           zFract="0.24569739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35031"
                           xFract="0.13696184"
                           y3="2.85805"
                           yFract="0.63722933"
                           z3="5.48373"
                           zFract="0.24700052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65047"
                           xFract="0.63899799"
                           y3="0.60096"
                           yFract="0.13398973"
                           z3="5.46121"
                           zFract="0.24595667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9378"
                           xFract="0.63711334"
                           y3="2.85882"
                           yFract="0.63740101"
                           z3="5.64243"
                           zFract="0.24701564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22308"
                           xFract="0.28822273"
                           y3="1.27463"
                           yFract="0.28419084"
                           z3="7.45021"
                           zFract="0.34273085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51045"
                           xFract="0.28673342"
                           y3="3.5290"
                           yFract="0.78682399"
                           z3="7.67335"
                           zFract="0.34577204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81268"
                           xFract="0.78879215"
                           y3="1.27531"
                           yFract="0.28434245"
                           z3="7.60681"
                           zFract="0.34264102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09889"
                           xFract="0.78744842"
                           y3="3.52635"
                           yFract="0.78623314"
                           z3="7.84984"
                           zFract="0.34662893"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4429"
                           xFract="0.44542955"
                           y3="1.98252"
                           yFract="0.44202162"
                           z3="10.24291"
                           zFract="0.46970345"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.15395"
                           xFract="0.58084931"
                           y3="2.00095"
                           yFract="0.44613076"
                           z3="10.4575"
                           zFract="0.47773876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06153"
                           xFract="0.13803862"
                           y3="0.60494"
                           yFract="0.1348771"
                           z3="5.30498"
                           zFract="0.24605426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3510"
                           xFract="0.13762389"
                           y3="2.85329"
                           yFract="0.63616804"
                           z3="5.48158"
                           zFract="0.2469051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64995"
                           xFract="0.63845877"
                           y3="0.60491"
                           yFract="0.13487042"
                           z3="5.46175"
                           zFract="0.24597703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93691"
                           xFract="0.63751547"
                           y3="2.85365"
                           yFract="0.63624831"
                           z3="5.63784"
                           zFract="0.24681042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22205"
                           xFract="0.28740832"
                           y3="1.28017"
                           yFract="0.28542603"
                           z3="7.4458"
                           zFract="0.34251664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50965"
                           xFract="0.28659986"
                           y3="3.52881"
                           yFract="0.78678162"
                           z3="7.66363"
                           zFract="0.34531638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8147"
                           xFract="0.78871066"
                           y3="1.27956"
                           yFract="0.28529003"
                           z3="7.6018"
                           zFract="0.34239188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09914"
                           xFract="0.78775997"
                           y3="3.52398"
                           yFract="0.78570473"
                           z3="7.83871"
                           zFract="0.34610739"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44738"
                           xFract="0.44663663"
                           y3="1.97945"
                           yFract="0.44133713"
                           z3="10.28062"
                           zFract="0.47147367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14727"
                           xFract="0.57964005"
                           y3="2.00021"
                           yFract="0.44596577"
                           z3="10.49782"
                           zFract="0.47966034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05966"
                           xFract="0.13712289"
                           y3="0.60993"
                           yFract="0.13598967"
                           z3="5.32018"
                           zFract="0.246768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35239"
                           xFract="0.13895104"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.47727"
                           zFract="0.24671379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64891"
                           xFract="0.63738142"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.46284"
                           zFract="0.24601825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93512"
                           xFract="0.63831557"
                           y3="2.84333"
                           yFract="0.63394736"
                           z3="5.62866"
                           zFract="0.24639999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21998"
                           xFract="0.28577867"
                           y3="1.29124"
                           yFract="0.28789419"
                           z3="7.43698"
                           zFract="0.34208827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50804"
                           xFract="0.28632969"
                           y3="3.52844"
                           yFract="0.78669913"
                           z3="7.6442"
                           zFract="0.34440552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.78855266"
                           y3="1.28805"
                           yFract="0.28718295"
                           z3="7.5918"
                           zFract="0.34189449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09963"
                           xFract="0.78838224"
                           y3="3.51923"
                           yFract="0.78464567"
                           z3="7.81647"
                           zFract="0.3450653"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45635"
                           xFract="0.44905271"
                           y3="1.97331"
                           yFract="0.43996816"
                           z3="10.35603"
                           zFract="0.47501359"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.1339"
                           xFract="0.57721851"
                           y3="1.99874"
                           yFract="0.44563802"
                           z3="10.57845"
                           zFract="0.48350305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06063"
                           xFract="0.13759696"
                           y3="0.60735"
                           yFract="0.13541444"
                           z3="5.3123"
                           zFract="0.24639797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35167"
                           xFract="0.1382632"
                           y3="2.8487"
                           yFract="0.63514466"
                           z3="5.4795"
                           zFract="0.24681277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64945"
                           xFract="0.63794007"
                           y3="0.60871"
                           yFract="0.13571766"
                           z3="5.46228"
                           zFract="0.24599712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93605"
                           xFract="0.63790119"
                           y3="2.84868"
                           yFract="0.6351402"
                           z3="5.63342"
                           zFract="0.2466128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22105"
                           xFract="0.28662192"
                           y3="1.28551"
                           yFract="0.28661663"
                           z3="7.44155"
                           zFract="0.34231022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50887"
                           xFract="0.28646905"
                           y3="3.52863"
                           yFract="0.78674149"
                           z3="7.65426"
                           zFract="0.34487714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81666"
                           xFract="0.78863534"
                           y3="1.28365"
                           yFract="0.28620193"
                           z3="7.59698"
                           zFract="0.34215213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09938"
                           xFract="0.7880607"
                           y3="3.52169"
                           yFract="0.78519415"
                           z3="7.82799"
                           zFract="0.34560508"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45171"
                           xFract="0.44780249"
                           y3="1.97649"
                           yFract="0.44067717"
                           z3="10.31697"
                           zFract="0.47318"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14082"
                           xFract="0.57847193"
                           y3="1.9995"
                           yFract="0.44580747"
                           z3="10.53669"
                           zFract="0.48151285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06038"
                           xFract="0.13748532"
                           y3="0.60792"
                           yFract="0.13554152"
                           z3="5.31489"
                           zFract="0.24651985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35182"
                           xFract="0.13842991"
                           y3="2.84746"
                           yFract="0.63486819"
                           z3="5.4790"
                           zFract="0.24679083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64916"
                           xFract="0.63777294"
                           y3="0.60971"
                           yFract="0.13594062"
                           z3="5.46307"
                           zFract="0.24603353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93577"
                           xFract="0.63799477"
                           y3="2.84735"
                           yFract="0.63484366"
                           z3="5.63228"
                           zFract="0.24656208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22077"
                           xFract="0.28638564"
                           y3="1.28715"
                           yFract="0.28698229"
                           z3="7.44129"
                           zFract="0.34229603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50867"
                           xFract="0.28642816"
                           y3="3.52865"
                           yFract="0.78674595"
                           z3="7.65083"
                           zFract="0.34471596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81715"
                           xFract="0.78858792"
                           y3="1.28493"
                           yFract="0.28648732"
                           z3="7.5965"
                           zFract="0.34212594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09943"
                           xFract="0.78813589"
                           y3="3.5211"
                           yFract="0.78506261"
                           z3="7.82381"
                           zFract="0.34540883"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45063"
                           xFract="0.44772585"
                           y3="1.9753"
                           yFract="0.44041185"
                           z3="10.32971"
                           zFract="0.47378579"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14108"
                           xFract="0.57854219"
                           y3="1.99932"
                           yFract="0.44576734"
                           z3="10.55206"
                           zFract="0.48223709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05962"
                           xFract="0.13714848"
                           y3="0.60963"
                           yFract="0.13592278"
                           z3="5.32266"
                           zFract="0.24688554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35226"
                           xFract="0.13892591"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.47751"
                           zFract="0.24672549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64829"
                           xFract="0.63727378"
                           y3="0.61269"
                           yFract="0.13660504"
                           z3="5.46543"
                           zFract="0.24614234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93494"
                           xFract="0.63827522"
                           y3="2.84338"
                           yFract="0.63395851"
                           z3="5.62886"
                           zFract="0.24640986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21991"
                           xFract="0.28567295"
                           y3="1.29207"
                           yFract="0.28807925"
                           z3="7.44051"
                           zFract="0.34225352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50808"
                           xFract="0.28630966"
                           y3="3.52869"
                           yFract="0.78675487"
                           z3="7.64051"
                           zFract="0.34423101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8186"
                           xFract="0.78844288"
                           y3="1.28876"
                           yFract="0.28734125"
                           z3="7.59506"
                           zFract="0.34204747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09958"
                           xFract="0.78835925"
                           y3="3.51935"
                           yFract="0.78467243"
                           z3="7.81128"
                           zFract="0.34482054"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44739"
                           xFract="0.44749707"
                           y3="1.97172"
                           yFract="0.43961366"
                           z3="10.36794"
                           zFract="0.47560365"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14186"
                           xFract="0.57875407"
                           y3="1.99877"
                           yFract="0.44564471"
                           z3="10.5982"
                           zFract="0.48441124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05811"
                           xFract="0.1364745"
                           y3="0.61307"
                           yFract="0.13668977"
                           z3="5.33818"
                           zFract="0.24761592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35313"
                           xFract="0.13991707"
                           y3="2.83635"
                           yFract="0.63239111"
                           z3="5.47451"
                           zFract="0.2465939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64655"
                           xFract="0.63627545"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.47016"
                           zFract="0.24636043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93328"
                           xFract="0.63883835"
                           y3="2.83542"
                           yFract="0.63218375"
                           z3="5.62203"
                           zFract="0.24610591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21818"
                           xFract="0.28424564"
                           y3="1.30191"
                           yFract="0.29027317"
                           z3="7.43895"
                           zFract="0.34216853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50688"
                           xFract="0.28606878"
                           y3="3.52877"
                           yFract="0.78677271"
                           z3="7.61989"
                           zFract="0.34326211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82152"
                           xFract="0.78815666"
                           y3="1.29642"
                           yFract="0.28904912"
                           z3="7.59218"
                           zFract="0.34189046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09989"
                           xFract="0.78881012"
                           y3="3.51583"
                           yFract="0.78388761"
                           z3="7.78622"
                           zFract="0.34364395"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4409"
                           xFract="0.44703757"
                           y3="1.96456"
                           yFract="0.43801727"
                           z3="10.44439"
                           zFract="0.47923892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14341"
                           xFract="0.5791759"
                           y3="1.99767"
                           yFract="0.44539945"
                           z3="10.69046"
                           zFract="0.48875862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05891"
                           xFract="0.13683018"
                           y3="0.61126"
                           yFract="0.13628621"
                           z3="5.32999"
                           zFract="0.24723048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35267"
                           xFract="0.13939389"
                           y3="2.84026"
                           yFract="0.63326288"
                           z3="5.47609"
                           zFract="0.2466632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64747"
                           xFract="0.63680205"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.46767"
                           zFract="0.24624561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93415"
                           xFract="0.63854008"
                           y3="2.83962"
                           yFract="0.63312018"
                           z3="5.62563"
                           zFract="0.24626612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21909"
                           xFract="0.28499798"
                           y3="1.29672"
                           yFract="0.28911601"
                           z3="7.43978"
                           zFract="0.3422137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50751"
                           xFract="0.28619502"
                           y3="3.52873"
                           yFract="0.78676379"
                           z3="7.63077"
                           zFract="0.34377335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81998"
                           xFract="0.78830762"
                           y3="1.29238"
                           yFract="0.28814837"
                           z3="7.5937"
                           zFract="0.34197332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09973"
                           xFract="0.78857261"
                           y3="3.51769"
                           yFract="0.78430232"
                           z3="7.79944"
                           zFract="0.34426463"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44432"
                           xFract="0.44727894"
                           y3="1.96834"
                           yFract="0.43886005"
                           z3="10.40405"
                           zFract="0.47732072"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14259"
                           xFract="0.57895296"
                           y3="1.99825"
                           yFract="0.44552877"
                           z3="10.64178"
                           zFract="0.48646478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05908"
                           xFract="0.13694968"
                           y3="0.61048"
                           yFract="0.1361123"
                           z3="5.32988"
                           zFract="0.2472261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3524"
                           xFract="0.13925173"
                           y3="2.84107"
                           yFract="0.63344348"
                           z3="5.47545"
                           zFract="0.24663245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64712"
                           xFract="0.63683767"
                           y3="0.61458"
                           yFract="0.13702643"
                           z3="5.46874"
                           zFract="0.24629863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93415"
                           xFract="0.63844013"
                           y3="2.84052"
                           yFract="0.63332085"
                           z3="5.62539"
                           zFract="0.2462533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21944"
                           xFract="0.28507342"
                           y3="1.29665"
                           yFract="0.2891004"
                           z3="7.44305"
                           zFract="0.34236699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5077"
                           xFract="0.28619732"
                           y3="3.52904"
                           yFract="0.78683291"
                           z3="7.62921"
                           zFract="0.34369873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81922"
                           xFract="0.7881507"
                           y3="1.29247"
                           yFract="0.28816843"
                           z3="7.59684"
                           zFract="0.34212341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09949"
                           xFract="0.78842848"
                           y3="3.51857"
                           yFract="0.78449852"
                           z3="7.79654"
                           zFract="0.34412712"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4444"
                           xFract="0.44740325"
                           y3="1.96736"
                           yFract="0.43864155"
                           z3="10.41546"
                           zFract="0.47786011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.14175"
                           xFract="0.57881499"
                           y3="1.99803"
                           yFract="0.44547972"
                           z3="10.65478"
                           zFract="0.48708051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05958"
                           xFract="0.13730623"
                           y3="0.60814"
                           yFract="0.13559058"
                           z3="5.32953"
                           zFract="0.24721206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.13882608"
                           y3="2.84351"
                           yFract="0.6339875"
                           z3="5.47351"
                           zFract="0.24653921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64609"
                           xFract="0.63694841"
                           y3="0.61179"
                           yFract="0.13640438"
                           z3="5.47197"
                           zFract="0.24645855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.63813639"
                           y3="2.84322"
                           yFract="0.63392284"
                           z3="5.62468"
                           zFract="0.24621538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22048"
                           xFract="0.28529559"
                           y3="1.29646"
                           yFract="0.28905804"
                           z3="7.45288"
                           zFract="0.34282779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50826"
                           xFract="0.28619896"
                           y3="3.5300"
                           yFract="0.78704695"
                           z3="7.6245"
                           zFract="0.34347344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81695"
                           xFract="0.78768185"
                           y3="1.29274"
                           yFract="0.28822863"
                           z3="7.60625"
                           zFract="0.34257319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09878"
                           xFract="0.78799801"
                           y3="3.52121"
                           yFract="0.78508713"
                           z3="7.78785"
                           zFract="0.34371503"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44464"
                           xFract="0.44777506"
                           y3="1.96443"
                           yFract="0.43798828"
                           z3="10.44969"
                           zFract="0.47947824"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13923"
                           xFract="0.57839999"
                           y3="1.99738"
                           yFract="0.4453348"
                           z3="10.69377"
                           zFract="0.48892723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0606"
                           xFract="0.13802208"
                           y3="0.60347"
                           yFract="0.13454935"
                           z3="5.32884"
                           zFract="0.24718439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34998"
                           xFract="0.1379709"
                           y3="2.84839"
                           yFract="0.63507554"
                           z3="5.46963"
                           zFract="0.24635279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64401"
                           xFract="0.6371649"
                           y3="0.60622"
                           yFract="0.13516249"
                           z3="5.47842"
                           zFract="0.24677797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9341"
                           xFract="0.63753086"
                           y3="2.84862"
                           yFract="0.63512682"
                           z3="5.62325"
                           zFract="0.24613902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22255"
                           xFract="0.28573909"
                           y3="1.29607"
                           yFract="0.28897109"
                           z3="7.47253"
                           zFract="0.34374895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50938"
                           xFract="0.28620447"
                           y3="3.5319"
                           yFract="0.78747057"
                           z3="7.61509"
                           zFract="0.34302335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81241"
                           xFract="0.78674306"
                           y3="1.29329"
                           yFract="0.28835126"
                           z3="7.62508"
                           zFract="0.3434732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09737"
                           xFract="0.78713679"
                           y3="3.52651"
                           yFract="0.78626882"
                           z3="7.77047"
                           zFract="0.34289078"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44512"
                           xFract="0.44851757"
                           y3="1.95858"
                           yFract="0.43668397"
                           z3="10.51814"
                           zFract="0.48271401"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13418"
                           xFract="0.57757028"
                           y3="1.99606"
                           yFract="0.44504049"
                           z3="10.77175"
                           zFract="0.49262073"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06262"
                           xFract="0.13945104"
                           y3="0.59412"
                           yFract="0.13246468"
                           z3="5.32746"
                           zFract="0.24712911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34676"
                           xFract="0.13626441"
                           y3="2.85815"
                           yFract="0.63725162"
                           z3="5.46188"
                           zFract="0.24598038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63985"
                           xFract="0.637599"
                           y3="0.59507"
                           yFract="0.13267649"
                           z3="5.49132"
                           zFract="0.24741683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93403"
                           xFract="0.63631785"
                           y3="2.85942"
                           yFract="0.63753478"
                           z3="5.62039"
                           zFract="0.24598634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22671"
                           xFract="0.28662886"
                           y3="1.2953"
                           yFract="0.28879941"
                           z3="7.51184"
                           zFract="0.34559169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51163"
                           xFract="0.28621632"
                           y3="3.53571"
                           yFract="0.78832004"
                           z3="7.59628"
                           zFract="0.34212361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80332"
                           xFract="0.78486575"
                           y3="1.29437"
                           yFract="0.28859206"
                           z3="7.66274"
                           zFract="0.34527327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09454"
                           xFract="0.78541352"
                           y3="3.5371"
                           yFract="0.78862996"
                           z3="7.7357"
                           zFract="0.34124187"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44607"
                           xFract="0.45000288"
                           y3="1.94686"
                           yFract="0.43407088"
                           z3="10.65506"
                           zFract="0.48918657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.1241"
                           xFract="0.57591251"
                           y3="1.99344"
                           yFract="0.44445634"
                           z3="10.92771"
                           zFract="0.50000765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0615"
                           xFract="0.13865921"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.32823"
                           zFract="0.24715999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34855"
                           xFract="0.13721132"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.46618"
                           zFract="0.24618699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64216"
                           xFract="0.63735811"
                           y3="0.60126"
                           yFract="0.13405661"
                           z3="5.48416"
                           zFract="0.24706223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93407"
                           xFract="0.63699085"
                           y3="2.85343"
                           yFract="0.63619925"
                           z3="5.62198"
                           zFract="0.24607119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2244"
                           xFract="0.28613451"
                           y3="1.29573"
                           yFract="0.28889528"
                           z3="7.49003"
                           zFract="0.3445693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51038"
                           xFract="0.28621011"
                           y3="3.53359"
                           yFract="0.78784737"
                           z3="7.60672"
                           zFract="0.342623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80836"
                           xFract="0.78590676"
                           y3="1.29377"
                           yFract="0.28845828"
                           z3="7.64184"
                           zFract="0.34427431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09611"
                           xFract="0.78637009"
                           y3="3.53122"
                           yFract="0.78731896"
                           z3="7.75499"
                           zFract="0.34215668"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44554"
                           xFract="0.44917851"
                           y3="1.95336"
                           yFract="0.43552012"
                           z3="10.57908"
                           zFract="0.48559482"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.12969"
                           xFract="0.57683218"
                           y3="1.99489"
                           yFract="0.44477963"
                           z3="10.84117"
                           zFract="0.49590877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06108"
                           xFract="0.13812043"
                           y3="0.60342"
                           yFract="0.13453821"
                           z3="5.32607"
                           zFract="0.24705248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34801"
                           xFract="0.13728573"
                           y3="2.85113"
                           yFract="0.63568645"
                           z3="5.46666"
                           zFract="0.24621387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64285"
                           xFract="0.6370828"
                           y3="0.60494"
                           yFract="0.1348771"
                           z3="5.48476"
                           zFract="0.24708238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93344"
                           xFract="0.63713671"
                           y3="2.85102"
                           yFract="0.63566192"
                           z3="5.62384"
                           zFract="0.24616473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22366"
                           xFract="0.28617359"
                           y3="1.29409"
                           yFract="0.28852963"
                           z3="7.49955"
                           zFract="0.34502304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51025"
                           xFract="0.28611056"
                           y3="3.53426"
                           yFract="0.78799675"
                           z3="7.61412"
                           zFract="0.34297117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80726"
                           xFract="0.78584293"
                           y3="1.29243"
                           yFract="0.28815951"
                           z3="7.65183"
                           zFract="0.34475074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09577"
                           xFract="0.78614665"
                           y3="3.53264"
                           yFract="0.78763556"
                           z3="7.76243"
                           zFract="0.34250608"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44207"
                           xFract="0.44878088"
                           y3="1.9509"
                           yFract="0.43497164"
                           z3="10.60525"
                           zFract="0.48684284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13116"
                           xFract="0.57714858"
                           y3="1.9946"
                           yFract="0.44471497"
                           z3="10.87411"
                           zFract="0.49745812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05982"
                           xFract="0.13650744"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.31958"
                           zFract="0.24672952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34639"
                           xFract="0.13751008"
                           y3="2.84629"
                           yFract="0.63460732"
                           z3="5.46808"
                           zFract="0.24629358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64491"
                           xFract="0.63625271"
                           y3="0.6160"
                           yFract="0.13734304"
                           z3="5.48656"
                           zFract="0.24714284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93158"
                           xFract="0.63757677"
                           y3="2.84382"
                           yFract="0.63405661"
                           z3="5.62942"
                           zFract="0.24644522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22142"
                           xFract="0.28628474"
                           y3="1.28919"
                           yFract="0.28743713"
                           z3="7.52813"
                           zFract="0.34638522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50983"
                           xFract="0.28580835"
                           y3="3.53625"
                           yFract="0.78844044"
                           z3="7.63631"
                           zFract="0.3440153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80394"
                           xFract="0.78564754"
                           y3="1.28841"
                           yFract="0.28726322"
                           z3="7.68179"
                           zFract="0.34617964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09475"
                           xFract="0.78547855"
                           y3="3.53688"
                           yFract="0.78858091"
                           z3="7.78474"
                           zFract="0.34355385"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43166"
                           xFract="0.44759129"
                           y3="1.94349"
                           yFract="0.43331951"
                           z3="10.68373"
                           zFract="0.49058555"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13555"
                           xFract="0.57809725"
                           y3="1.9937"
                           yFract="0.44451431"
                           z3="10.97293"
                           zFract="0.50210628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06029"
                           xFract="0.13711253"
                           y3="0.61112"
                           yFract="0.13625499"
                           z3="5.32201"
                           zFract="0.24685047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3470"
                           xFract="0.13742699"
                           y3="2.8481"
                           yFract="0.63501088"
                           z3="5.46755"
                           zFract="0.24626381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64414"
                           xFract="0.63656364"
                           y3="0.61186"
                           yFract="0.13641998"
                           z3="5.48588"
                           zFract="0.24711991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93228"
                           xFract="0.63741223"
                           y3="2.84652"
                           yFract="0.6346586"
                           z3="5.62733"
                           zFract="0.24634015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22226"
                           xFract="0.28624278"
                           y3="1.29103"
                           yFract="0.28784737"
                           z3="7.51741"
                           zFract="0.34587428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50999"
                           xFract="0.28592258"
                           y3="3.5355"
                           yFract="0.78827322"
                           z3="7.62799"
                           zFract="0.34362381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80519"
                           xFract="0.78572261"
                           y3="1.28991"
                           yFract="0.28759766"
                           z3="7.67055"
                           zFract="0.34564357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09514"
                           xFract="0.78573054"
                           y3="3.53529"
                           yFract="0.7882264"
                           z3="7.77637"
                           zFract="0.34316074"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43556"
                           xFract="0.44803652"
                           y3="1.94627"
                           yFract="0.43393934"
                           z3="10.6543"
                           zFract="0.48918205"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13391"
                           xFract="0.57774354"
                           y3="1.99403"
                           yFract="0.44458788"
                           z3="10.93587"
                           zFract="0.50036309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06013"
                           xFract="0.13693832"
                           y3="0.61241"
                           yFract="0.13654261"
                           z3="5.32169"
                           zFract="0.24683369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34684"
                           xFract="0.13744936"
                           y3="2.84762"
                           yFract="0.63490386"
                           z3="5.46809"
                           zFract="0.24629053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64436"
                           xFract="0.63647623"
                           y3="0.61303"
                           yFract="0.13668085"
                           z3="5.4862"
                           zFract="0.24713241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93206"
                           xFract="0.63744744"
                           y3="2.84582"
                           yFract="0.63450253"
                           z3="5.62822"
                           zFract="0.24638392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22193"
                           xFract="0.28623229"
                           y3="1.29055"
                           yFract="0.28774035"
                           z3="7.52009"
                           zFract="0.3460024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5099"
                           xFract="0.28588519"
                           y3="3.53568"
                           yFract="0.78831336"
                           z3="7.6306"
                           zFract="0.34374683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80495"
                           xFract="0.78572286"
                           y3="1.28949"
                           yFract="0.28750401"
                           z3="7.67345"
                           zFract="0.34578169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09506"
                           xFract="0.78568175"
                           y3="3.53559"
                           yFract="0.78829329"
                           z3="7.77921"
                           zFract="0.34329437"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43647"
                           xFract="0.4482802"
                           y3="1.94566"
                           yFract="0.43380333"
                           z3="10.66299"
                           zFract="0.48959017"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.13239"
                           xFract="0.57747411"
                           y3="1.99381"
                           yFract="0.44453883"
                           z3="10.94506"
                           zFract="0.50080115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05966"
                           xFract="0.13642098"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.3207"
                           zFract="0.24678196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34639"
                           xFract="0.13752118"
                           y3="2.84619"
                           yFract="0.63458503"
                           z3="5.46973"
                           zFract="0.24637154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64502"
                           xFract="0.63621067"
                           y3="0.61657"
                           yFract="0.13747012"
                           z3="5.48716"
                           zFract="0.24716986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93142"
                           xFract="0.63755583"
                           y3="2.84373"
                           yFract="0.63403655"
                           z3="5.63088"
                           zFract="0.24651467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22094"
                           xFract="0.28619971"
                           y3="1.28912"
                           yFract="0.28742152"
                           z3="7.52815"
                           zFract="0.34638767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50964"
                           xFract="0.28577717"
                           y3="3.5362"
                           yFract="0.7884293"
                           z3="7.63844"
                           zFract="0.34411637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80423"
                           xFract="0.7857236"
                           y3="1.28823"
                           yFract="0.28722308"
                           z3="7.68215"
                           zFract="0.34619608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09483"
                           xFract="0.78553733"
                           y3="3.53649"
                           yFract="0.78849395"
                           z3="7.78774"
                           zFract="0.34369572"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.43918"
                           xFract="0.44900625"
                           y3="1.94384"
                           yFract="0.43339755"
                           z3="10.68908"
                           zFract="0.49081552"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.12783"
                           xFract="0.57666695"
                           y3="1.99314"
                           yFract="0.44438945"
                           z3="10.97262"
                           zFract="0.50211487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0587"
                           xFract="0.13538131"
                           y3="0.62394"
                           yFract="0.13911333"
                           z3="5.31874"
                           zFract="0.24667947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34547"
                           xFract="0.13766207"
                           y3="2.84332"
                           yFract="0.63394513"
                           z3="5.47301"
                           zFract="0.24653364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64634"
                           xFract="0.63568177"
                           y3="0.62363"
                           yFract="0.13904422"
                           z3="5.48907"
                           zFract="0.24724431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93012"
                           xFract="0.63776985"
                           y3="2.83954"
                           yFract="0.63310235"
                           z3="5.63622"
                           zFract="0.2467772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21895"
                           xFract="0.28613374"
                           y3="1.28625"
                           yFract="0.28678162"
                           z3="7.54425"
                           zFract="0.34715731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50911"
                           xFract="0.2855592"
                           y3="3.53724"
                           yFract="0.78866117"
                           z3="7.65411"
                           zFract="0.34485499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80279"
                           xFract="0.78572508"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.69953"
                           zFract="0.3470239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09437"
                           xFract="0.7852496"
                           y3="3.53828"
                           yFract="0.78889305"
                           z3="7.80478"
                           zFract="0.34449748"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44462"
                           xFract="0.45046223"
                           y3="1.9402"
                           yFract="0.43258597"
                           z3="10.74126"
                           zFract="0.49326617"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.11872"
                           xFract="0.57505565"
                           y3="1.99179"
                           yFract="0.44408845"
                           z3="11.02775"
                           zFract="0.50474277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05863"
                           xFract="0.13538888"
                           y3="0.62375"
                           yFract="0.13907097"
                           z3="5.3204"
                           zFract="0.24675826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34538"
                           xFract="0.13758914"
                           y3="2.84382"
                           yFract="0.63405661"
                           z3="5.47496"
                           zFract="0.24662501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64624"
                           xFract="0.63567909"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.49028"
                           zFract="0.2473019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92999"
                           xFract="0.63767586"
                           y3="2.84016"
                           yFract="0.63324058"
                           z3="5.63803"
                           zFract="0.24686188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21858"
                           xFract="0.28605888"
                           y3="1.28628"
                           yFract="0.28678831"
                           z3="7.54465"
                           zFract="0.34717719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50893"
                           xFract="0.28552996"
                           y3="3.53719"
                           yFract="0.78865002"
                           z3="7.65582"
                           zFract="0.34493622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8030"
                           xFract="0.78577012"
                           y3="1.28567"
                           yFract="0.28665231"
                           z3="7.70025"
                           zFract="0.34705731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09442"
                           xFract="0.7852948"
                           y3="3.53796"
                           yFract="0.7888217"
                           z3="7.80715"
                           zFract="0.34460962"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44457"
                           xFract="0.45049588"
                           y3="1.93981"
                           yFract="0.43249902"
                           z3="10.74611"
                           zFract="0.49349564"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.11838"
                           xFract="0.57499992"
                           y3="1.9917"
                           yFract="0.44406839"
                           z3="11.03341"
                           zFract="0.50501077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05842"
                           xFract="0.1354127"
                           y3="0.62317"
                           yFract="0.13894166"
                           z3="5.32539"
                           zFract="0.24699511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34511"
                           xFract="0.13737035"
                           y3="2.84532"
                           yFract="0.63439105"
                           z3="5.48083"
                           zFract="0.24690005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64593"
                           xFract="0.63566914"
                           y3="0.62303"
                           yFract="0.13891044"
                           z3="5.49393"
                           zFract="0.24747565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92959"
                           xFract="0.63739195"
                           y3="2.84202"
                           yFract="0.63365529"
                           z3="5.64347"
                           zFract="0.24711642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21747"
                           xFract="0.28583317"
                           y3="1.28638"
                           yFract="0.28681061"
                           z3="7.54586"
                           zFract="0.34723728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50838"
                           xFract="0.2854414"
                           y3="3.53703"
                           yFract="0.78861435"
                           z3="7.66094"
                           zFract="0.34517948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80365"
                           xFract="0.78591023"
                           y3="1.28554"
                           yFract="0.28662332"
                           z3="7.70241"
                           zFract="0.34715749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09455"
                           xFract="0.78542655"
                           y3="3.5370"
                           yFract="0.78860766"
                           z3="7.81427"
                           zFract="0.34494655"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44442"
                           xFract="0.45059682"
                           y3="1.93864"
                           yFract="0.43223816"
                           z3="10.76066"
                           zFract="0.49418405"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.11735"
                           xFract="0.57483077"
                           y3="1.99143"
                           yFract="0.44400819"
                           z3="11.0504"
                           zFract="0.50581526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05799"
                           xFract="0.1354584"
                           y3="0.62201"
                           yFract="0.13868302"
                           z3="5.33537"
                           zFract="0.24746884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34458"
                           xFract="0.1369347"
                           y3="2.84832"
                           yFract="0.63505993"
                           z3="5.49258"
                           zFract="0.24745058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64532"
                           xFract="0.63565005"
                           y3="0.62214"
                           yFract="0.13871201"
                           z3="5.50122"
                           zFract="0.24782261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92878"
                           xFract="0.63682221"
                           y3="2.84574"
                           yFract="0.6344847"
                           z3="5.65434"
                           zFract="0.24762506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21525"
                           xFract="0.28538066"
                           y3="1.28659"
                           yFract="0.28685743"
                           z3="7.54828"
                           zFract="0.34735743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50728"
                           xFract="0.28526427"
                           y3="3.53671"
                           yFract="0.788543"
                           z3="7.67118"
                           zFract="0.345666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80495"
                           xFract="0.78619043"
                           y3="1.28528"
                           yFract="0.28656535"
                           z3="7.70672"
                           zFract="0.34735739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.78569006"
                           y3="3.53508"
                           yFract="0.78817958"
                           z3="7.82849"
                           zFract="0.34561948"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44413"
                           xFract="0.45079953"
                           y3="1.93631"
                           yFract="0.43171866"
                           z3="10.78976"
                           zFract="0.49556083"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.1153"
                           xFract="0.57449442"
                           y3="1.99089"
                           yFract="0.44388779"
                           z3="11.08438"
                           zFract="0.50742422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05714"
                           xFract="0.13555063"
                           y3="0.6197"
                           yFract="0.13816799"
                           z3="5.35533"
                           zFract="0.24841626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34351"
                           xFract="0.13606146"
                           y3="2.85432"
                           yFract="0.63639769"
                           z3="5.51606"
                           zFract="0.24855071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6441"
                           xFract="0.63561299"
                           y3="0.62035"
                           yFract="0.13831291"
                           z3="5.51581"
                           zFract="0.24851704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92716"
                           xFract="0.63568271"
                           y3="2.85318"
                           yFract="0.63614351"
                           z3="5.67609"
                           zFract="0.24864281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2108"
                           xFract="0.28447592"
                           y3="1.28699"
                           yFract="0.28694661"
                           z3="7.55312"
                           zFract="0.34759781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50509"
                           xFract="0.28491307"
                           y3="3.53606"
                           yFract="0.78839808"
                           z3="7.69167"
                           zFract="0.3466395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80755"
                           xFract="0.78675195"
                           y3="1.28475"
                           yFract="0.28644719"
                           z3="7.71535"
                           zFract="0.34775767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09534"
                           xFract="0.786219"
                           y3="3.53124"
                           yFract="0.78732342"
                           z3="7.85693"
                           zFract="0.34696529"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44354"
                           xFract="0.45120413"
                           y3="1.93164"
                           yFract="0.43067744"
                           z3="10.84795"
                           zFract="0.49831397"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.11118"
                           xFract="0.57381785"
                           y3="1.98981"
                           yFract="0.44364699"
                           z3="11.15234"
                           zFract="0.5106422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05685"
                           xFract="0.1355823"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.36211"
                           zFract="0.24873809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34315"
                           xFract="0.1357653"
                           y3="2.85636"
                           yFract="0.63685253"
                           z3="5.52404"
                           zFract="0.2489246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64368"
                           xFract="0.63559954"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.52077"
                           zFract="0.24875313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92661"
                           xFract="0.63529539"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.68348"
                           zFract="0.24898861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20928"
                           xFract="0.28416651"
                           y3="1.28713"
                           yFract="0.28697783"
                           z3="7.55476"
                           zFract="0.34767929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50435"
                           xFract="0.28479444"
                           y3="3.53584"
                           yFract="0.78834903"
                           z3="7.69863"
                           zFract="0.34697016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80843"
                           xFract="0.78694096"
                           y3="1.28458"
                           yFract="0.28640928"
                           z3="7.71829"
                           zFract="0.34789404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09552"
                           xFract="0.78639929"
                           y3="3.52993"
                           yFract="0.78703134"
                           z3="7.8666"
                           zFract="0.3474229"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44334"
                           xFract="0.45134205"
                           y3="1.93005"
                           yFract="0.43032293"
                           z3="10.86774"
                           zFract="0.49925029"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10978"
                           xFract="0.57358829"
                           y3="1.98944"
                           yFract="0.4435645"
                           z3="11.17545"
                           zFract="0.51173649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05657"
                           xFract="0.13564256"
                           y3="0.61788"
                           yFract="0.1377622"
                           z3="5.3619"
                           zFract="0.24873072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34291"
                           xFract="0.13553675"
                           y3="2.8580"
                           yFract="0.63721818"
                           z3="5.52312"
                           zFract="0.24887918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64323"
                           xFract="0.63570579"
                           y3="0.6180"
                           yFract="0.13778896"
                           z3="5.52189"
                           zFract="0.24881014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92797"
                           xFract="0.63534508"
                           y3="2.85763"
                           yFract="0.63713568"
                           z3="5.68291"
                           zFract="0.24895461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21193"
                           xFract="0.28466551"
                           y3="1.28725"
                           yFract="0.28700458"
                           z3="7.55473"
                           zFract="0.34767003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50492"
                           xFract="0.28511566"
                           y3="3.53394"
                           yFract="0.78792541"
                           z3="7.70351"
                           zFract="0.34720178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80636"
                           xFract="0.78642748"
                           y3="1.2856"
                           yFract="0.2866367"
                           z3="7.71763"
                           zFract="0.34786719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09434"
                           xFract="0.7861123"
                           y3="3.53046"
                           yFract="0.78714951"
                           z3="7.87046"
                           zFract="0.34760742"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44394"
                           xFract="0.45152135"
                           y3="1.92948"
                           yFract="0.43019585"
                           z3="10.87571"
                           zFract="0.4996253"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10833"
                           xFract="0.57333684"
                           y3="1.98918"
                           yFract="0.44350653"
                           z3="11.18433"
                           zFract="0.51215979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05614"
                           xFract="0.13573602"
                           y3="0.61629"
                           yFract="0.13740769"
                           z3="5.36157"
                           zFract="0.24871905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34254"
                           xFract="0.13518535"
                           y3="2.86052"
                           yFract="0.63778004"
                           z3="5.5217"
                           zFract="0.24880908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64254"
                           xFract="0.63587004"
                           y3="0.61532"
                           yFract="0.13719142"
                           z3="5.52361"
                           zFract="0.2488977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93005"
                           xFract="0.63542068"
                           y3="2.86057"
                           yFract="0.63779119"
                           z3="5.68202"
                           zFract="0.24890173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2160"
                           xFract="0.28543014"
                           y3="1.28745"
                           yFract="0.28704918"
                           z3="7.55469"
                           zFract="0.34765606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5058"
                           xFract="0.28560898"
                           y3="3.53103"
                           yFract="0.78727659"
                           z3="7.71099"
                           zFract="0.34755678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80317"
                           xFract="0.78563529"
                           y3="1.28718"
                           yFract="0.28698898"
                           z3="7.71661"
                           zFract="0.34782566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09253"
                           xFract="0.78567131"
                           y3="3.53128"
                           yFract="0.78733233"
                           z3="7.87638"
                           zFract="0.3478904"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44486"
                           xFract="0.45179584"
                           y3="1.92861"
                           yFract="0.43000187"
                           z3="10.88794"
                           zFract="0.50020073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10611"
                           xFract="0.57295207"
                           y3="1.98878"
                           yFract="0.44341734"
                           z3="11.19794"
                           zFract="0.51280857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05583"
                           xFract="0.13573384"
                           y3="0.61577"
                           yFract="0.13729176"
                           z3="5.36099"
                           zFract="0.24869347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34264"
                           xFract="0.13512027"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.52044"
                           zFract="0.24874812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64226"
                           xFract="0.6359092"
                           y3="0.61448"
                           yFract="0.13700414"
                           z3="5.52366"
                           zFract="0.24890227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93106"
                           xFract="0.63551488"
                           y3="2.86148"
                           yFract="0.63799408"
                           z3="5.68082"
                           zFract="0.24884072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21793"
                           xFract="0.28577661"
                           y3="1.28769"
                           yFract="0.28710269"
                           z3="7.55428"
                           zFract="0.34763076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50616"
                           xFract="0.2858063"
                           y3="3.52988"
                           yFract="0.78702019"
                           z3="7.71448"
                           zFract="0.34772222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80205"
                           xFract="0.78533213"
                           y3="1.28796"
                           yFract="0.28716289"
                           z3="7.71552"
                           zFract="0.3477762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09173"
                           xFract="0.7854911"
                           y3="3.53151"
                           yFract="0.78738362"
                           z3="7.87873"
                           zFract="0.34800312"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44225"
                           xFract="0.45137344"
                           y3="1.92787"
                           yFract="0.42983688"
                           z3="10.8928"
                           zFract="0.50043865"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10797"
                           xFract="0.57330611"
                           y3="1.98883"
                           yFract="0.44342849"
                           z3="11.20652"
                           zFract="0.51320767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05592"
                           xFract="0.13573458"
                           y3="0.61592"
                           yFract="0.1373252"
                           z3="5.36116"
                           zFract="0.24870097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34261"
                           xFract="0.13513891"
                           y3="2.86106"
                           yFract="0.63790044"
                           z3="5.52081"
                           zFract="0.24876602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64235"
                           xFract="0.63589995"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.52364"
                           zFract="0.24890067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93077"
                           xFract="0.6354888"
                           y3="2.86121"
                           yFract="0.63793388"
                           z3="5.68117"
                           zFract="0.24885851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21737"
                           xFract="0.28567612"
                           y3="1.28762"
                           yFract="0.28708708"
                           z3="7.5544"
                           zFract="0.34763815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50605"
                           xFract="0.28574838"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.71346"
                           zFract="0.34767389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80238"
                           xFract="0.78542147"
                           y3="1.28773"
                           yFract="0.2871116"
                           z3="7.71584"
                           zFract="0.34779072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09196"
                           xFract="0.78554334"
                           y3="3.53144"
                           yFract="0.78736801"
                           z3="7.87805"
                           zFract="0.34797051"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44301"
                           xFract="0.45149704"
                           y3="1.92808"
                           yFract="0.4298837"
                           z3="10.89138"
                           zFract="0.50036915"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10742"
                           xFract="0.573202"
                           y3="1.98881"
                           yFract="0.44342403"
                           z3="11.20402"
                           zFract="0.51309141"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05578"
                           xFract="0.13569196"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.36081"
                           zFract="0.24868464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34294"
                           xFract="0.13523935"
                           y3="2.86073"
                           yFract="0.63782686"
                           z3="5.52023"
                           zFract="0.24873827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64235"
                           xFract="0.63586219"
                           y3="0.61506"
                           yFract="0.13713345"
                           z3="5.52293"
                           zFract="0.24886662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93089"
                           xFract="0.63555309"
                           y3="2.86084"
                           yFract="0.63785138"
                           z3="5.68041"
                           zFract="0.24882294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21754"
                           xFract="0.28568456"
                           y3="1.28784"
                           yFract="0.28713613"
                           z3="7.55388"
                           zFract="0.34761277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50602"
                           xFract="0.28572815"
                           y3="3.53034"
                           yFract="0.78712275"
                           z3="7.71395"
                           zFract="0.34769686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8027"
                           xFract="0.78547001"
                           y3="1.28785"
                           yFract="0.28713836"
                           z3="7.71501"
                           zFract="0.34775046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09195"
                           xFract="0.7855614"
                           y3="3.53126"
                           yFract="0.78732788"
                           z3="7.87802"
                           zFract="0.34796943"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44303"
                           xFract="0.45151868"
                           y3="1.92792"
                           yFract="0.42984803"
                           z3="10.89328"
                           zFract="0.50045895"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10713"
                           xFract="0.57315371"
                           y3="1.98874"
                           yFract="0.44340843"
                           z3="11.2064"
                           zFract="0.51320458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05535"
                           xFract="0.1355633"
                           y3="0.61647"
                           yFract="0.13744783"
                           z3="5.35976"
                           zFract="0.24863569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34391"
                           xFract="0.13553684"
                           y3="2.85974"
                           yFract="0.63760613"
                           z3="5.51851"
                           zFract="0.24865602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64237"
                           xFract="0.63575277"
                           y3="0.61608"
                           yFract="0.13736087"
                           z3="5.52079"
                           zFract="0.24876396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93128"
                           xFract="0.63575066"
                           y3="2.85974"
                           yFract="0.63760613"
                           z3="5.67812"
                           zFract="0.24871568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21806"
                           xFract="0.28571401"
                           y3="1.28848"
                           yFract="0.28727882"
                           z3="7.5523"
                           zFract="0.34753571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50591"
                           xFract="0.2856669"
                           y3="3.5307"
                           yFract="0.78720302"
                           z3="7.7154"
                           zFract="0.34776495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80367"
                           xFract="0.78561756"
                           y3="1.28821"
                           yFract="0.28721863"
                           z3="7.71253"
                           zFract="0.34763013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09193"
                           xFract="0.78561861"
                           y3="3.53071"
                           yFract="0.78720525"
                           z3="7.87794"
                           zFract="0.34796663"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44307"
                           xFract="0.45158306"
                           y3="1.92741"
                           yFract="0.42973432"
                           z3="10.89895"
                           zFract="0.50072702"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10625"
                           xFract="0.57300801"
                           y3="1.98852"
                           yFract="0.44335938"
                           z3="11.21356"
                           zFract="0.51354508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0545"
                           xFract="0.1353079"
                           y3="0.61729"
                           yFract="0.13763065"
                           z3="5.35767"
                           zFract="0.24853823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34586"
                           xFract="0.13613373"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.51505"
                           zFract="0.24849057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64241"
                           xFract="0.63553505"
                           y3="0.61811"
                           yFract="0.13781348"
                           z3="5.5165"
                           zFract="0.24855819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93205"
                           xFract="0.63614608"
                           y3="2.85752"
                           yFract="0.63711116"
                           z3="5.67354"
                           zFract="0.24850122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2191"
                           xFract="0.2857718"
                           y3="1.28977"
                           yFract="0.28756644"
                           z3="7.54916"
                           zFract="0.3473825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5057"
                           xFract="0.28554522"
                           y3="3.53143"
                           yFract="0.78736578"
                           z3="7.71831"
                           zFract="0.34790154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8056"
                           xFract="0.78590961"
                           y3="1.28894"
                           yFract="0.28738139"
                           z3="7.70756"
                           zFract="0.34738901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09187"
                           xFract="0.78573029"
                           y3="3.5296"
                           yFract="0.78695776"
                           z3="7.87779"
                           zFract="0.34796159"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44316"
                           xFract="0.45171263"
                           y3="1.9264"
                           yFract="0.42950913"
                           z3="10.91029"
                           zFract="0.50126312"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10449"
                           xFract="0.57271773"
                           y3="1.98807"
                           yFract="0.44325904"
                           z3="11.22788"
                           zFract="0.51422609"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0547"
                           xFract="0.13540654"
                           y3="0.61675"
                           yFract="0.13751026"
                           z3="5.35733"
                           zFract="0.24852253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34626"
                           xFract="0.1362044"
                           y3="2.85782"
                           yFract="0.63717805"
                           z3="5.51504"
                           zFract="0.24848884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64238"
                           xFract="0.63556923"
                           y3="0.61775"
                           yFract="0.13773322"
                           z3="5.51561"
                           zFract="0.24851691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9321"
                           xFract="0.63613909"
                           y3="2.85767"
                           yFract="0.6371446"
                           z3="5.67324"
                           zFract="0.24848668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21925"
                           xFract="0.28578858"
                           y3="1.28988"
                           yFract="0.28759097"
                           z3="7.54797"
                           zFract="0.34732578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5058"
                           xFract="0.28550569"
                           y3="3.53196"
                           yFract="0.78748395"
                           z3="7.71738"
                           zFract="0.34785652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80627"
                           xFract="0.78604358"
                           y3="1.2889"
                           yFract="0.28737247"
                           z3="7.70598"
                           zFract="0.34731265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09223"
                           xFract="0.78579434"
                           y3="3.52965"
                           yFract="0.78696891"
                           z3="7.87607"
                           zFract="0.34787937"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44332"
                           xFract="0.45178021"
                           y3="1.92607"
                           yFract="0.42943556"
                           z3="10.91407"
                           zFract="0.50144144"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10367"
                           xFract="0.57257808"
                           y3="1.9879"
                           yFract="0.44322114"
                           z3="11.2326"
                           zFract="0.51445129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0553"
                           xFract="0.13570245"
                           y3="0.61513"
                           yFract="0.13714906"
                           z3="5.35634"
                           zFract="0.24847682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34745"
                           xFract="0.13641225"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.51499"
                           zFract="0.24848272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64227"
                           xFract="0.63566791"
                           y3="0.61667"
                           yFract="0.13749242"
                           z3="5.51293"
                           zFract="0.24839267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93223"
                           xFract="0.63611424"
                           y3="2.85812"
                           yFract="0.63724493"
                           z3="5.67236"
                           zFract="0.24844407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21971"
                           xFract="0.28583975"
                           y3="1.29022"
                           yFract="0.28766677"
                           z3="7.54443"
                           zFract="0.34715697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50612"
                           xFract="0.28539208"
                           y3="3.53354"
                           yFract="0.78783622"
                           z3="7.71461"
                           zFract="0.34772235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80826"
                           xFract="0.78644163"
                           y3="1.28878"
                           yFract="0.28734571"
                           z3="7.70123"
                           zFract="0.34708314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09332"
                           xFract="0.78598952"
                           y3="3.52979"
                           yFract="0.78700012"
                           z3="7.87092"
                           zFract="0.34763317"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44381"
                           xFract="0.45198378"
                           y3="1.92509"
                           yFract="0.42921706"
                           z3="10.9254"
                           zFract="0.50197587"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.10123"
                           xFract="0.572163"
                           y3="1.98739"
                           yFract="0.44310743"
                           z3="11.24675"
                           zFract="0.51512635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05651"
                           xFract="0.13629733"
                           y3="0.61188"
                           yFract="0.13642444"
                           z3="5.35434"
                           zFract="0.24838446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34983"
                           xFract="0.13683017"
                           y3="2.8584"
                           yFract="0.63730736"
                           z3="5.5149"
                           zFract="0.24847097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64206"
                           xFract="0.63586831"
                           y3="0.6145"
                           yFract="0.1370086"
                           z3="5.50756"
                           zFract="0.24814371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9325"
                           xFract="0.63606759"
                           y3="2.85901"
                           yFract="0.63744337"
                           z3="5.67059"
                           zFract="0.24835835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22061"
                           xFract="0.28593823"
                           y3="1.2909"
                           yFract="0.28781839"
                           z3="7.53734"
                           zFract="0.34681895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50675"
                           xFract="0.28516292"
                           y3="3.5367"
                           yFract="0.78854077"
                           z3="7.70906"
                           zFract="0.34745357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81225"
                           xFract="0.78723967"
                           y3="1.28854"
                           yFract="0.2872922"
                           z3="7.69173"
                           zFract="0.34662411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09549"
                           xFract="0.78637906"
                           y3="3.53006"
                           yFract="0.78706032"
                           z3="7.86062"
                           zFract="0.34714081"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4448"
                           xFract="0.45239286"
                           y3="1.92313"
                           yFract="0.42878005"
                           z3="10.94805"
                           zFract="0.50304422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09634"
                           xFract="0.57133091"
                           y3="1.98637"
                           yFract="0.44288001"
                           z3="11.27506"
                           zFract="0.51647697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05663"
                           xFract="0.13634164"
                           y3="0.61169"
                           yFract="0.13638208"
                           z3="5.35414"
                           zFract="0.248375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34997"
                           xFract="0.13685501"
                           y3="2.85842"
                           yFract="0.63731182"
                           z3="5.51486"
                           zFract="0.24846865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64208"
                           xFract="0.63589106"
                           y3="0.61433"
                           yFract="0.13697069"
                           z3="5.50721"
                           zFract="0.24812743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93254"
                           xFract="0.63606977"
                           y3="2.85906"
                           yFract="0.63745452"
                           z3="5.67048"
                           zFract="0.24835296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22073"
                           xFract="0.28595809"
                           y3="1.29093"
                           yFract="0.28782507"
                           z3="7.53684"
                           zFract="0.34679498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50685"
                           xFract="0.28516226"
                           y3="3.53688"
                           yFract="0.78858091"
                           z3="7.70857"
                           zFract="0.34742988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81247"
                           xFract="0.7872822"
                           y3="1.28854"
                           yFract="0.2872922"
                           z3="7.69108"
                           zFract="0.34659283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09566"
                           xFract="0.78640304"
                           y3="3.53014"
                           yFract="0.78707816"
                           z3="7.85982"
                           zFract="0.34710247"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44448"
                           xFract="0.4523521"
                           y3="1.92294"
                           yFract="0.42873769"
                           z3="10.94964"
                           zFract="0.50312043"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09635"
                           xFract="0.57133728"
                           y3="1.98633"
                           yFract="0.44287109"
                           z3="11.2775"
                           zFract="0.51659205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05698"
                           xFract="0.13647594"
                           y3="0.61109"
                           yFract="0.13624831"
                           z3="5.35352"
                           zFract="0.24834576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35037"
                           xFract="0.13692568"
                           y3="2.85848"
                           yFract="0.6373252"
                           z3="5.51475"
                           zFract="0.24846221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64214"
                           xFract="0.63595819"
                           y3="0.61383"
                           yFract="0.13685921"
                           z3="5.50615"
                           zFract="0.24807811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93264"
                           xFract="0.63607467"
                           y3="2.85919"
                           yFract="0.6374835"
                           z3="5.67013"
                           zFract="0.24833595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22108"
                           xFract="0.28601687"
                           y3="1.29101"
                           yFract="0.28784291"
                           z3="7.53535"
                           zFract="0.34672358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50714"
                           xFract="0.28515613"
                           y3="3.53744"
                           yFract="0.78870576"
                           z3="7.70712"
                           zFract="0.34735974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81313"
                           xFract="0.7874098"
                           y3="1.28854"
                           yFract="0.2872922"
                           z3="7.68911"
                           zFract="0.34649804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09616"
                           xFract="0.78647416"
                           y3="3.53037"
                           yFract="0.78712944"
                           z3="7.85743"
                           zFract="0.34698796"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44352"
                           xFract="0.45223203"
                           y3="1.92235"
                           yFract="0.42860615"
                           z3="10.95441"
                           zFract="0.50334909"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09636"
                           xFract="0.57135365"
                           y3="1.9862"
                           yFract="0.44284211"
                           z3="11.28483"
                           zFract="0.51693784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.0577"
                           xFract="0.13674841"
                           y3="0.60989"
                           yFract="0.13598075"
                           z3="5.3523"
                           zFract="0.24828816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35118"
                           xFract="0.13706895"
                           y3="2.8586"
                           yFract="0.63735195"
                           z3="5.51453"
                           zFract="0.2484493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64226"
                           xFract="0.63609468"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.50404"
                           zFract="0.24797999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93285"
                           xFract="0.63608528"
                           y3="2.85946"
                           yFract="0.6375437"
                           z3="5.66943"
                           zFract="0.24830189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22179"
                           xFract="0.28613637"
                           y3="1.29117"
                           yFract="0.28787859"
                           z3="7.53238"
                           zFract="0.34658123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50771"
                           xFract="0.28514305"
                           y3="3.53855"
                           yFract="0.78895325"
                           z3="7.70423"
                           zFract="0.34721998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81445"
                           xFract="0.78766388"
                           y3="1.28855"
                           yFract="0.28729443"
                           z3="7.68518"
                           zFract="0.34630892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09717"
                           xFract="0.78661833"
                           y3="3.53083"
                           yFract="0.787232"
                           z3="7.85264"
                           zFract="0.34675843"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4416"
                           xFract="0.45199078"
                           y3="1.92118"
                           yFract="0.42834528"
                           z3="10.96395"
                           zFract="0.50380639"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09638"
                           xFract="0.5713864"
                           y3="1.98594"
                           yFract="0.44278414"
                           z3="11.29948"
                           zFract="0.51762896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05721"
                           xFract="0.13656372"
                           y3="0.6107"
                           yFract="0.13616135"
                           z3="5.35313"
                           zFract="0.24832736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35063"
                           xFract="0.13697261"
                           y3="2.85851"
                           yFract="0.63733189"
                           z3="5.51468"
                           zFract="0.24845811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64218"
                           xFract="0.63600258"
                           y3="0.6135"
                           yFract="0.13678564"
                           z3="5.50547"
                           zFract="0.24804649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93271"
                           xFract="0.63607821"
                           y3="2.85928"
                           yFract="0.63750357"
                           z3="5.6699"
                           zFract="0.24832476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22131"
                           xFract="0.28605579"
                           y3="1.29106"
                           yFract="0.28785406"
                           z3="7.5344"
                           zFract="0.34667804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50732"
                           xFract="0.28515095"
                           y3="3.5378"
                           yFract="0.78878603"
                           z3="7.70619"
                           zFract="0.34731477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81356"
                           xFract="0.78749182"
                           y3="1.28855"
                           yFract="0.28729443"
                           z3="7.68785"
                           zFract="0.34643737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09649"
                           xFract="0.78652241"
                           y3="3.53051"
                           yFract="0.78716066"
                           z3="7.85589"
                           zFract="0.34691416"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4429"
                           xFract="0.45215437"
                           y3="1.92197"
                           yFract="0.42852142"
                           z3="10.95748"
                           zFract="0.50349626"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09637"
                           xFract="0.57136447"
                           y3="1.98612"
                           yFract="0.44282427"
                           z3="11.28954"
                           zFract="0.51716002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05726"
                           xFract="0.1365545"
                           y3="0.61087"
                           yFract="0.13619925"
                           z3="5.35303"
                           zFract="0.24832222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35052"
                           xFract="0.1369569"
                           y3="2.85846"
                           yFract="0.63732074"
                           z3="5.51457"
                           zFract="0.24845332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64227"
                           xFract="0.63601442"
                           y3="0.61355"
                           yFract="0.13679679"
                           z3="5.50563"
                           zFract="0.24805369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.63609511"
                           y3="2.85918"
                           yFract="0.63748127"
                           z3="5.66991"
                           zFract="0.24832531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22142"
                           xFract="0.28608149"
                           y3="1.29102"
                           yFract="0.28784514"
                           z3="7.53457"
                           zFract="0.34668581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50742"
                           xFract="0.28518916"
                           y3="3.53763"
                           yFract="0.78874813"
                           z3="7.70616"
                           zFract="0.34731335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81334"
                           xFract="0.78744373"
                           y3="1.2886"
                           yFract="0.28730558"
                           z3="7.68809"
                           zFract="0.34644924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09646"
                           xFract="0.7865055"
                           y3="3.53061"
                           yFract="0.78718295"
                           z3="7.85602"
                           zFract="0.34692021"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44286"
                           xFract="0.45214664"
                           y3="1.92197"
                           yFract="0.42852142"
                           z3="10.95742"
                           zFract="0.50349355"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09641"
                           xFract="0.5713722"
                           y3="1.98612"
                           yFract="0.44282427"
                           z3="11.28954"
                           zFract="0.51715991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05738"
                           xFract="0.13652328"
                           y3="0.61136"
                           yFract="0.1363085"
                           z3="5.35272"
                           zFract="0.24830643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35018"
                           xFract="0.13690783"
                           y3="2.85831"
                           yFract="0.6372873"
                           z3="5.51423"
                           zFract="0.24843852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64255"
                           xFract="0.63605301"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.5061"
                           zFract="0.24807481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93283"
                           xFract="0.63614361"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.66995"
                           zFract="0.2483274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22174"
                           xFract="0.28615891"
                           y3="1.29088"
                           yFract="0.28781393"
                           z3="7.53508"
                           zFract="0.34670917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50773"
                           xFract="0.28530463"
                           y3="3.53713"
                           yFract="0.78863665"
                           z3="7.70607"
                           zFract="0.34730905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81268"
                           xFract="0.78729726"
                           y3="1.28877"
                           yFract="0.28734348"
                           z3="7.68884"
                           zFract="0.34648622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09638"
                           xFract="0.78645672"
                           y3="3.53091"
                           yFract="0.78724984"
                           z3="7.85641"
                           zFract="0.34693833"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44273"
                           xFract="0.45212372"
                           y3="1.92195"
                           yFract="0.42851696"
                           z3="10.95725"
                           zFract="0.50348594"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09652"
                           xFract="0.57139236"
                           y3="1.98613"
                           yFract="0.4428265"
                           z3="11.28954"
                           zFract="0.51715957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05763"
                           xFract="0.13646277"
                           y3="0.61234"
                           yFract="0.136527"
                           z3="5.35211"
                           zFract="0.24827531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3495"
                           xFract="0.13680968"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.51356"
                           zFract="0.24840939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64311"
                           xFract="0.63612906"
                           y3="0.61398"
                           yFract="0.13689266"
                           z3="5.50703"
                           zFract="0.24811656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93302"
                           xFract="0.63624143"
                           y3="2.85835"
                           yFract="0.63729622"
                           z3="5.67002"
                           zFract="0.24833107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22238"
                           xFract="0.28631152"
                           y3="1.29062"
                           yFract="0.28775596"
                           z3="7.53609"
                           zFract="0.34675537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50835"
                           xFract="0.28553666"
                           y3="3.53612"
                           yFract="0.78841146"
                           z3="7.70589"
                           zFract="0.34730046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81137"
                           xFract="0.78700623"
                           y3="1.28911"
                           yFract="0.28741929"
                           z3="7.69033"
                           zFract="0.34655969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09622"
                           xFract="0.78636026"
                           y3="3.5315"
                           yFract="0.78738139"
                           z3="7.85719"
                           zFract="0.34697458"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44247"
                           xFract="0.45207679"
                           y3="1.92192"
                           yFract="0.42851027"
                           z3="10.9569"
                           zFract="0.50347024"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09676"
                           xFract="0.57143654"
                           y3="1.98615"
                           yFract="0.44283096"
                           z3="11.28952"
                           zFract="0.5171579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.13633871"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.35089"
                           zFract="0.24821309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34813"
                           xFract="0.13661257"
                           y3="2.8574"
                           yFract="0.6370844"
                           z3="5.51221"
                           zFract="0.24835071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.63628035"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.5089"
                           zFract="0.24820057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9334"
                           xFract="0.63643928"
                           y3="2.85723"
                           yFract="0.6370465"
                           z3="5.67017"
                           zFract="0.24833892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22366"
                           xFract="0.28661784"
                           y3="1.29009"
                           yFract="0.28763779"
                           z3="7.53813"
                           zFract="0.34684875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50957"
                           xFract="0.28599576"
                           y3="3.53411"
                           yFract="0.78796331"
                           z3="7.70552"
                           zFract="0.34728285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80874"
                           xFract="0.78642226"
                           y3="1.28979"
                           yFract="0.2875709"
                           z3="7.69331"
                           zFract="0.34670665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0959"
                           xFract="0.78616734"
                           y3="3.53268"
                           yFract="0.78764448"
                           z3="7.85875"
                           zFract="0.34704709"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44196"
                           xFract="0.45198486"
                           y3="1.92186"
                           yFract="0.4284969"
                           z3="10.95621"
                           zFract="0.50343928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09723"
                           xFract="0.57152296"
                           y3="1.98619"
                           yFract="0.44283988"
                           z3="11.2895"
                           zFract="0.51715554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0583"
                           xFract="0.13632576"
                           y3="0.61474"
                           yFract="0.13706211"
                           z3="5.35078"
                           zFract="0.24820666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34782"
                           xFract="0.13656263"
                           y3="2.85731"
                           yFract="0.63706434"
                           z3="5.51196"
                           zFract="0.24833997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64452"
                           xFract="0.63632502"
                           y3="0.61467"
                           yFract="0.1370465"
                           z3="5.50946"
                           zFract="0.24822591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93345"
                           xFract="0.63646894"
                           y3="2.85705"
                           yFract="0.63700637"
                           z3="5.67024"
                           zFract="0.24834238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2238"
                           xFract="0.28666045"
                           y3="1.28995"
                           yFract="0.28760657"
                           z3="7.53873"
                           zFract="0.34687687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50987"
                           xFract="0.28610151"
                           y3="3.53368"
                           yFract="0.78786744"
                           z3="7.7052"
                           zFract="0.34726762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80823"
                           xFract="0.78631255"
                           y3="1.28989"
                           yFract="0.2875932"
                           z3="7.6943"
                           zFract="0.34675463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09593"
                           xFract="0.78614648"
                           y3="3.53292"
                           yFract="0.78769799"
                           z3="7.85916"
                           zFract="0.34706593"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44263"
                           xFract="0.45210994"
                           y3="1.9219"
                           yFract="0.42850581"
                           z3="10.9566"
                           zFract="0.50345567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09649"
                           xFract="0.57138878"
                           y3="1.98611"
                           yFract="0.44282204"
                           z3="11.28933"
                           zFract="0.51714979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05838"
                           xFract="0.13631901"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.35073"
                           zFract="0.24820374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34767"
                           xFract="0.13653808"
                           y3="2.85727"
                           yFract="0.63705542"
                           z3="5.51185"
                           zFract="0.24833528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64466"
                           xFract="0.63634654"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.50972"
                           zFract="0.24823768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93347"
                           xFract="0.63648169"
                           y3="2.85697"
                           yFract="0.63698853"
                           z3="5.67028"
                           zFract="0.24834434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22386"
                           xFract="0.28667983"
                           y3="1.28988"
                           yFract="0.28759097"
                           z3="7.53902"
                           zFract="0.34689049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51001"
                           xFract="0.2861519"
                           y3="3.53347"
                           yFract="0.78782062"
                           z3="7.70505"
                           zFract="0.34726049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80799"
                           xFract="0.78626171"
                           y3="1.28993"
                           yFract="0.28760212"
                           z3="7.69476"
                           zFract="0.34677694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09594"
                           xFract="0.7861362"
                           y3="3.53303"
                           yFract="0.78772251"
                           z3="7.85936"
                           zFract="0.34707515"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44294"
                           xFract="0.45216765"
                           y3="1.92192"
                           yFract="0.42851027"
                           z3="10.95679"
                           zFract="0.5034637"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09615"
                           xFract="0.57132749"
                           y3="1.98607"
                           yFract="0.44281312"
                           z3="11.28926"
                           zFract="0.51714754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05849"
                           xFract="0.13634028"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.35094"
                           zFract="0.24821333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34762"
                           xFract="0.13652175"
                           y3="2.85733"
                           yFract="0.6370688"
                           z3="5.51191"
                           zFract="0.24833816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64476"
                           xFract="0.63636587"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.50995"
                           zFract="0.24824824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93343"
                           xFract="0.63646507"
                           y3="2.85705"
                           yFract="0.63700637"
                           z3="5.67035"
                           zFract="0.24834762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22367"
                           xFract="0.28664643"
                           y3="1.28985"
                           yFract="0.28758428"
                           z3="7.53928"
                           zFract="0.34690335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51004"
                           xFract="0.28615881"
                           y3="3.53346"
                           yFract="0.78781839"
                           z3="7.70473"
                           zFract="0.34724533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80807"
                           xFract="0.78628384"
                           y3="1.28987"
                           yFract="0.28758874"
                           z3="7.69526"
                           zFract="0.34680039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09607"
                           xFract="0.78616466"
                           y3="3.5330"
                           yFract="0.78771582"
                           z3="7.8595"
                           zFract="0.34708142"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44292"
                           xFract="0.45216712"
                           y3="1.92189"
                           yFract="0.42850359"
                           z3="10.95695"
                           zFract="0.50347135"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09608"
                           xFract="0.57131618"
                           y3="1.98605"
                           yFract="0.44280867"
                           z3="11.28957"
                           zFract="0.51716239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05881"
                           xFract="0.13639992"
                           y3="0.61496"
                           yFract="0.13711116"
                           z3="5.35158"
                           zFract="0.24824254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3475"
                           xFract="0.13648078"
                           y3="2.85749"
                           yFract="0.63710447"
                           z3="5.5121"
                           zFract="0.24834719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64505"
                           xFract="0.63642305"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.51065"
                           zFract="0.24828042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93331"
                           xFract="0.63641522"
                           y3="2.85729"
                           yFract="0.63705988"
                           z3="5.67056"
                           zFract="0.24835747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22311"
                           xFract="0.28655038"
                           y3="1.28974"
                           yFract="0.28755975"
                           z3="7.54006"
                           zFract="0.34694192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51013"
                           xFract="0.28618066"
                           y3="3.53342"
                           yFract="0.78780947"
                           z3="7.70377"
                           zFract="0.34719988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80831"
                           xFract="0.78635134"
                           y3="1.28968"
                           yFract="0.28754638"
                           z3="7.69676"
                           zFract="0.34687074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09646"
                           xFract="0.78624784"
                           y3="3.53293"
                           yFract="0.78770022"
                           z3="7.85994"
                           zFract="0.34710116"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44287"
                           xFract="0.45216745"
                           y3="1.9218"
                           yFract="0.42848352"
                           z3="10.95743"
                           zFract="0.50349428"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0959"
                           xFract="0.57128582"
                           y3="1.98601"
                           yFract="0.44279975"
                           z3="11.2905"
                           zFract="0.51720683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05944"
                           xFract="0.13651616"
                           y3="0.61501"
                           yFract="0.13712231"
                           z3="5.35287"
                           zFract="0.24830147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34725"
                           xFract="0.13639579"
                           y3="2.85782"
                           yFract="0.63717805"
                           z3="5.51249"
                           zFract="0.24836575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64564"
                           xFract="0.63653822"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.51204"
                           zFract="0.24834427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93306"
                           xFract="0.63631469"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.67097"
                           zFract="0.24837673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22197"
                           xFract="0.28635553"
                           y3="1.28951"
                           yFract="0.28750847"
                           z3="7.54164"
                           zFract="0.34702009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51032"
                           xFract="0.28622516"
                           y3="3.53335"
                           yFract="0.78779386"
                           z3="7.70186"
                           zFract="0.34710939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80878"
                           xFract="0.7864833"
                           y3="1.28931"
                           yFract="0.28746388"
                           z3="7.69975"
                           zFract="0.34701098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09725"
                           xFract="0.78641723"
                           y3="3.53278"
                           yFract="0.78766677"
                           z3="7.86081"
                           zFract="0.34714015"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44277"
                           xFract="0.45216811"
                           y3="1.92162"
                           yFract="0.42844339"
                           z3="10.9584"
                           zFract="0.5035406"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09554"
                           xFract="0.57122511"
                           y3="1.98593"
                           yFract="0.44278191"
                           z3="11.29237"
                           zFract="0.51729617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06071"
                           xFract="0.13675281"
                           y3="0.61509"
                           yFract="0.13714014"
                           z3="5.35544"
                           zFract="0.24841884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34674"
                           xFract="0.13622501"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.51327"
                           zFract="0.24840292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6468"
                           xFract="0.63676692"
                           y3="0.61466"
                           yFract="0.13704427"
                           z3="5.51481"
                           zFract="0.2484716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93257"
                           xFract="0.63611334"
                           y3="2.85872"
                           yFract="0.63737871"
                           z3="5.6718"
                           zFract="0.24841568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2197"
                           xFract="0.28596554"
                           y3="1.28907"
                           yFract="0.28741037"
                           z3="7.54478"
                           zFract="0.34717543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51069"
                           xFract="0.28631335"
                           y3="3.5332"
                           yFract="0.78776042"
                           z3="7.69803"
                           zFract="0.34692799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80974"
                           xFract="0.78675108"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.70573"
                           zFract="0.3472914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09882"
                           xFract="0.78675518"
                           y3="3.53247"
                           yFract="0.78759766"
                           z3="7.86255"
                           zFract="0.34721818"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44256"
                           xFract="0.45216749"
                           y3="1.92126"
                           yFract="0.42836312"
                           z3="10.96034"
                           zFract="0.50363328"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09481"
                           xFract="0.57110397"
                           y3="1.98575"
                           yFract="0.44274178"
                           z3="11.2961"
                           zFract="0.51747444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06002"
                           xFract="0.13662496"
                           y3="0.61504"
                           yFract="0.137129"
                           z3="5.35405"
                           zFract="0.24835538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34702"
                           xFract="0.13631801"
                           y3="2.85812"
                           yFract="0.63724493"
                           z3="5.51285"
                           zFract="0.24838289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64617"
                           xFract="0.63664291"
                           y3="0.61468"
                           yFract="0.13704873"
                           z3="5.51331"
                           zFract="0.24840266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93283"
                           xFract="0.63622135"
                           y3="2.8582"
                           yFract="0.63726277"
                           z3="5.67135"
                           zFract="0.24839458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22093"
                           xFract="0.28617668"
                           y3="1.28931"
                           yFract="0.28746388"
                           z3="7.54308"
                           zFract="0.34709132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51049"
                           xFract="0.2862658"
                           y3="3.53328"
                           yFract="0.78777825"
                           z3="7.7001"
                           zFract="0.34702603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80922"
                           xFract="0.78660613"
                           y3="1.28897"
                           yFract="0.28738807"
                           z3="7.7025"
                           zFract="0.34713994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09797"
                           xFract="0.78657197"
                           y3="3.53264"
                           yFract="0.78763556"
                           z3="7.86161"
                           zFract="0.34717603"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44267"
                           xFract="0.45216654"
                           y3="1.92146"
                           yFract="0.42840771"
                           z3="10.95929"
                           zFract="0.50358312"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09521"
                           xFract="0.5711702"
                           y3="1.98585"
                           yFract="0.44276407"
                           z3="11.29409"
                           zFract="0.51737835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05999"
                           xFract="0.13658251"
                           y3="0.61537"
                           yFract="0.13720257"
                           z3="5.35423"
                           zFract="0.2483634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34713"
                           xFract="0.13635705"
                           y3="2.85796"
                           yFract="0.63720926"
                           z3="5.51297"
                           zFract="0.2483885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64629"
                           xFract="0.63662501"
                           y3="0.61505"
                           yFract="0.13713123"
                           z3="5.51373"
                           zFract="0.2484215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93313"
                           xFract="0.63630601"
                           y3="2.85796"
                           yFract="0.63720926"
                           z3="5.67168"
                           zFract="0.24840967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22101"
                           xFract="0.28619215"
                           y3="1.28931"
                           yFract="0.28746388"
                           z3="7.54348"
                           zFract="0.34710995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51062"
                           xFract="0.28631426"
                           y3="3.53307"
                           yFract="0.78773143"
                           z3="7.70004"
                           zFract="0.34702318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80934"
                           xFract="0.78662821"
                           y3="1.28898"
                           yFract="0.2873903"
                           z3="7.70301"
                           zFract="0.34716362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09791"
                           xFract="0.78658147"
                           y3="3.53245"
                           yFract="0.7875932"
                           z3="7.86198"
                           zFract="0.34719396"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44284"
                           xFract="0.45221163"
                           y3="1.92135"
                           yFract="0.42838319"
                           z3="10.96027"
                           zFract="0.50362902"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09469"
                           xFract="0.57107966"
                           y3="1.98576"
                           yFract="0.44274401"
                           z3="11.2955"
                           zFract="0.51744648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05989"
                           xFract="0.13645656"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.35479"
                           zFract="0.24838849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34748"
                           xFract="0.1364758"
                           y3="2.8575"
                           yFract="0.6371067"
                           z3="5.51332"
                           zFract="0.24840476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.63656747"
                           y3="0.61616"
                           yFract="0.13737871"
                           z3="5.51499"
                           zFract="0.24847807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93401"
                           xFract="0.63655832"
                           y3="2.85722"
                           yFract="0.63704427"
                           z3="5.67266"
                           zFract="0.24845458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22125"
                           xFract="0.28623966"
                           y3="1.2893"
                           yFract="0.28746165"
                           z3="7.54466"
                           zFract="0.34716491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51104"
                           xFract="0.28646432"
                           y3="3.53245"
                           yFract="0.7875932"
                           z3="7.69987"
                           zFract="0.34701499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80971"
                           xFract="0.7866953"
                           y3="1.28902"
                           yFract="0.28739922"
                           z3="7.70454"
                           zFract="0.34723462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.78660665"
                           y3="3.53191"
                           yFract="0.7874728"
                           z3="7.86309"
                           zFract="0.34724772"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44335"
                           xFract="0.45234688"
                           y3="1.92102"
                           yFract="0.42830961"
                           z3="10.9632"
                           zFract="0.50376625"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09314"
                           xFract="0.57080999"
                           y3="1.98549"
                           yFract="0.44268381"
                           z3="11.29973"
                           zFract="0.51765085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05989"
                           xFract="0.13645101"
                           y3="0.61638"
                           yFract="0.13742776"
                           z3="5.35482"
                           zFract="0.24838982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34751"
                           xFract="0.13648382"
                           y3="2.85748"
                           yFract="0.63710224"
                           z3="5.51334"
                           zFract="0.24840565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.63656273"
                           y3="0.61622"
                           yFract="0.13739209"
                           z3="5.51506"
                           zFract="0.24848124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93406"
                           xFract="0.63657243"
                           y3="2.85718"
                           yFract="0.63703535"
                           z3="5.67272"
                           zFract="0.24845733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22127"
                           xFract="0.28624352"
                           y3="1.2893"
                           yFract="0.28746165"
                           z3="7.54473"
                           zFract="0.34716815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51106"
                           xFract="0.28647263"
                           y3="3.53241"
                           yFract="0.78758428"
                           z3="7.69987"
                           zFract="0.347015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80974"
                           xFract="0.7867011"
                           y3="1.28902"
                           yFract="0.28739922"
                           z3="7.70463"
                           zFract="0.34723878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09772"
                           xFract="0.78660916"
                           y3="3.53187"
                           yFract="0.78746388"
                           z3="7.86316"
                           zFract="0.34725112"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44332"
                           xFract="0.45234441"
                           y3="1.92099"
                           yFract="0.42830292"
                           z3="10.96336"
                           zFract="0.50377393"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0931"
                           xFract="0.57080336"
                           y3="1.98548"
                           yFract="0.44268158"
                           z3="11.30006"
                           zFract="0.51766654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05987"
                           xFract="0.13642937"
                           y3="0.61654"
                           yFract="0.13746343"
                           z3="5.35491"
                           zFract="0.24839386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34758"
                           xFract="0.13650513"
                           y3="2.85741"
                           yFract="0.63708663"
                           z3="5.51341"
                           zFract="0.24840886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6467"
                           xFract="0.63655323"
                           y3="0.61641"
                           yFract="0.13743445"
                           z3="5.51529"
                           zFract="0.2484916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93424"
                           xFract="0.63662056"
                           y3="2.85706"
                           yFract="0.6370086"
                           z3="5.67289"
                           zFract="0.24846503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22134"
                           xFract="0.28625817"
                           y3="1.28929"
                           yFract="0.28745942"
                           z3="7.54495"
                           zFract="0.34717834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51114"
                           xFract="0.28650031"
                           y3="3.5323"
                           yFract="0.78755975"
                           z3="7.69988"
                           zFract="0.34701542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8098"
                           xFract="0.78671381"
                           y3="1.28901"
                           yFract="0.28739699"
                           z3="7.7049"
                           zFract="0.34725135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09769"
                           xFract="0.78661335"
                           y3="3.53178"
                           yFract="0.78744381"
                           z3="7.86338"
                           zFract="0.34726173"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44321"
                           xFract="0.45233203"
                           y3="1.92091"
                           yFract="0.42828508"
                           z3="10.96385"
                           zFract="0.50379748"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0930"
                           xFract="0.57078736"
                           y3="1.98545"
                           yFract="0.44267489"
                           z3="11.30104"
                           zFract="0.51771309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05984"
                           xFract="0.13638692"
                           y3="0.61687"
                           yFract="0.13753701"
                           z3="5.35509"
                           zFract="0.24840188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34774"
                           xFract="0.1365505"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.51354"
                           zFract="0.24841475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64681"
                           xFract="0.6365323"
                           y3="0.61679"
                           yFract="0.13751917"
                           z3="5.51574"
                           zFract="0.24851186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93459"
                           xFract="0.63671377"
                           y3="2.85683"
                           yFract="0.63695732"
                           z3="5.67323"
                           zFract="0.24848043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22148"
                           xFract="0.28628745"
                           y3="1.28927"
                           yFract="0.28745496"
                           z3="7.54538"
                           zFract="0.34719825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51129"
                           xFract="0.28655263"
                           y3="3.53209"
                           yFract="0.78751293"
                           z3="7.6999"
                           zFract="0.34701628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.78674199"
                           y3="1.2890"
                           yFract="0.28739476"
                           z3="7.70545"
                           zFract="0.3472769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09762"
                           xFract="0.78662203"
                           y3="3.53158"
                           yFract="0.78739922"
                           z3="7.8638"
                           zFract="0.34728207"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44299"
                           xFract="0.45230949"
                           y3="1.92073"
                           yFract="0.42824495"
                           z3="10.96484"
                           zFract="0.50384509"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09279"
                           xFract="0.57075454"
                           y3="1.98538"
                           yFract="0.44265928"
                           z3="11.30301"
                           zFract="0.51780669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05977"
                           xFract="0.13630231"
                           y3="0.61751"
                           yFract="0.13767971"
                           z3="5.35546"
                           zFract="0.24841846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34805"
                           xFract="0.13664042"
                           y3="2.85701"
                           yFract="0.63699745"
                           z3="5.5138"
                           zFract="0.24842656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64703"
                           xFract="0.63648931"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.51663"
                           zFract="0.2485519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93528"
                           xFract="0.63689825"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.67392"
                           zFract="0.24851174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22176"
                           xFract="0.28634492"
                           y3="1.28924"
                           yFract="0.28744827"
                           z3="7.54625"
                           zFract="0.34723851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5116"
                           xFract="0.28666032"
                           y3="3.53166"
                           yFract="0.78741706"
                           z3="7.69994"
                           zFract="0.34701799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8102"
                           xFract="0.78679559"
                           y3="1.28897"
                           yFract="0.28738807"
                           z3="7.70655"
                           zFract="0.34732806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09748"
                           xFract="0.78663828"
                           y3="3.53119"
                           yFract="0.78731227"
                           z3="7.86466"
                           zFract="0.34732367"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44255"
                           xFract="0.4522644"
                           y3="1.92037"
                           yFract="0.42816469"
                           z3="10.96682"
                           zFract="0.50394032"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09237"
                           xFract="0.57068778"
                           y3="1.98525"
                           yFract="0.4426303"
                           z3="11.30696"
                           zFract="0.51799436"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05974"
                           xFract="0.13626541"
                           y3="0.61779"
                           yFract="0.13774213"
                           z3="5.35562"
                           zFract="0.24842562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34818"
                           xFract="0.13667888"
                           y3="2.85689"
                           yFract="0.63697069"
                           z3="5.51391"
                           zFract="0.24843158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64713"
                           xFract="0.63647199"
                           y3="0.61789"
                           yFract="0.13776443"
                           z3="5.51702"
                           zFract="0.24856945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93559"
                           xFract="0.6369804"
                           y3="2.85617"
                           yFract="0.63681016"
                           z3="5.67422"
                           zFract="0.24852533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22188"
                           xFract="0.28637034"
                           y3="1.28922"
                           yFract="0.28744381"
                           z3="7.54663"
                           zFract="0.34725611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51173"
                           xFract="0.28670655"
                           y3="3.53147"
                           yFract="0.7873747"
                           z3="7.69996"
                           zFract="0.34701888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81032"
                           xFract="0.78682101"
                           y3="1.28895"
                           yFract="0.28738362"
                           z3="7.70703"
                           zFract="0.34735038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09742"
                           xFract="0.78664556"
                           y3="3.53102"
                           yFract="0.78727437"
                           z3="7.86503"
                           zFract="0.34734157"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44236"
                           xFract="0.45224433"
                           y3="1.92022"
                           yFract="0.42813124"
                           z3="10.96768"
                           zFract="0.50398167"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09219"
                           xFract="0.57065964"
                           y3="1.98519"
                           yFract="0.44261692"
                           z3="11.30867"
                           zFract="0.51807561"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05977"
                           xFract="0.13626344"
                           y3="0.61786"
                           yFract="0.13775774"
                           z3="5.35571"
                           zFract="0.24842966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34831"
                           xFract="0.13670068"
                           y3="2.85692"
                           yFract="0.63697738"
                           z3="5.51399"
                           zFract="0.24843492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64716"
                           xFract="0.63646669"
                           y3="0.61799"
                           yFract="0.13778673"
                           z3="5.51724"
                           zFract="0.24857957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9358"
                           xFract="0.63701989"
                           y3="2.85618"
                           yFract="0.63681239"
                           z3="5.67437"
                           zFract="0.24853178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22199"
                           xFract="0.28639605"
                           y3="1.28918"
                           yFract="0.2874349"
                           z3="7.5469"
                           zFract="0.34726859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51181"
                           xFract="0.28672979"
                           y3="3.5314"
                           yFract="0.78735909"
                           z3="7.70007"
                           zFract="0.34702395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8104"
                           xFract="0.78684536"
                           y3="1.28887"
                           yFract="0.28736578"
                           z3="7.70736"
                           zFract="0.34736585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09743"
                           xFract="0.78665638"
                           y3="3.53094"
                           yFract="0.78725653"
                           z3="7.86531"
                           zFract="0.34735488"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44238"
                           xFract="0.45226152"
                           y3="1.9201"
                           yFract="0.42810449"
                           z3="10.96853"
                           zFract="0.50402189"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09184"
                           xFract="0.57060086"
                           y3="1.98511"
                           yFract="0.44259908"
                           z3="11.31007"
                           zFract="0.51814276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05984"
                           xFract="0.13625698"
                           y3="0.61804"
                           yFract="0.13779787"
                           z3="5.35597"
                           zFract="0.24844142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34869"
                           xFract="0.13676415"
                           y3="2.85701"
                           yFract="0.63699745"
                           z3="5.51423"
                           zFract="0.24844499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64726"
                           xFract="0.63645159"
                           y3="0.6183"
                           yFract="0.13785584"
                           z3="5.51791"
                           zFract="0.24861035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93642"
                           xFract="0.63713642"
                           y3="2.85621"
                           yFract="0.63681908"
                           z3="5.67482"
                           zFract="0.24855115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22234"
                           xFract="0.28647815"
                           y3="1.28905"
                           yFract="0.28740591"
                           z3="7.54771"
                           zFract="0.34730599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51205"
                           xFract="0.28680174"
                           y3="3.53117"
                           yFract="0.78730781"
                           z3="7.70041"
                           zFract="0.34703967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81066"
                           xFract="0.78692339"
                           y3="1.28862"
                           yFract="0.28731004"
                           z3="7.70835"
                           zFract="0.34741219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09747"
                           xFract="0.78669077"
                           y3="3.5307"
                           yFract="0.78720302"
                           z3="7.86613"
                           zFract="0.34739383"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44244"
                           xFract="0.452312"
                           y3="1.91975"
                           yFract="0.42802645"
                           z3="10.97107"
                           zFract="0.50414206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.09081"
                           xFract="0.57042506"
                           y3="1.9849"
                           yFract="0.44255226"
                           z3="11.31427"
                           zFract="0.51834411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05998"
                           xFract="0.13624184"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.3565"
                           zFract="0.24846537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.13689026"
                           y3="2.85718"
                           yFract="0.63703535"
                           z3="5.51471"
                           zFract="0.24846517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64747"
                           xFract="0.63642333"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.51925"
                           zFract="0.24867189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93767"
                           xFract="0.63737253"
                           y3="2.85626"
                           yFract="0.63683023"
                           z3="5.67571"
                           zFract="0.24858943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22305"
                           xFract="0.2866454"
                           y3="1.28878"
                           yFract="0.28734571"
                           z3="7.54932"
                           zFract="0.3473803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51254"
                           xFract="0.28694645"
                           y3="3.53072"
                           yFract="0.78720748"
                           z3="7.70108"
                           zFract="0.3470706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81118"
                           xFract="0.78707834"
                           y3="1.28813"
                           yFract="0.28720079"
                           z3="7.71034"
                           zFract="0.34750534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09753"
                           xFract="0.78675679"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.86777"
                           zFract="0.3474718"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44255"
                           xFract="0.45241101"
                           y3="1.91905"
                           yFract="0.42787038"
                           z3="10.97616"
                           zFract="0.5043829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.08875"
                           xFract="0.57007456"
                           y3="1.98447"
                           yFract="0.44245639"
                           z3="11.32268"
                           zFract="0.5187473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06026"
                           xFract="0.13621379"
                           y3="0.61916"
                           yFract="0.13804759"
                           z3="5.35756"
                           zFract="0.2485133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35095"
                           xFract="0.13714332"
                           y3="2.85753"
                           yFract="0.63711339"
                           z3="5.51566"
                           zFract="0.24850503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.63636792"
                           y3="0.62015"
                           yFract="0.13826832"
                           z3="5.52192"
                           zFract="0.24879452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.63784363"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.6775"
                           zFract="0.24866643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22445"
                           xFract="0.28697381"
                           y3="1.28826"
                           yFract="0.28722977"
                           z3="7.55255"
                           zFract="0.34752943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5135"
                           xFract="0.28723311"
                           y3="3.52981"
                           yFract="0.78700458"
                           z3="7.70242"
                           zFract="0.34713253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81222"
                           xFract="0.78738936"
                           y3="1.28714"
                           yFract="0.28698006"
                           z3="7.71432"
                           zFract="0.34769164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09766"
                           xFract="0.78688965"
                           y3="3.52924"
                           yFract="0.7868775"
                           z3="7.87105"
                           zFract="0.34762769"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44278"
                           xFract="0.45261207"
                           y3="1.91764"
                           yFract="0.42755601"
                           z3="10.98634"
                           zFract="0.50486458"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.08464"
                           xFract="0.5693766"
                           y3="1.9836"
                           yFract="0.44226241"
                           z3="11.33949"
                           zFract="0.5195532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06077"
                           xFract="0.13637791"
                           y3="0.61857"
                           yFract="0.13791604"
                           z3="5.35793"
                           zFract="0.24853026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35146"
                           xFract="0.13716084"
                           y3="2.85826"
                           yFract="0.63727615"
                           z3="5.51607"
                           zFract="0.24852167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64794"
                           xFract="0.63644089"
                           y3="0.61958"
                           yFract="0.13814123"
                           z3="5.52219"
                           zFract="0.24880806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94055"
                           xFract="0.63782825"
                           y3="2.85717"
                           yFract="0.63703312"
                           z3="5.67764"
                           zFract="0.2486706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2248"
                           xFract="0.28707702"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="7.55333"
                           zFract="0.34756573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51368"
                           xFract="0.28726236"
                           y3="3.52986"
                           yFract="0.78701573"
                           z3="7.70322"
                           zFract="0.34716965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81262"
                           xFract="0.78753333"
                           y3="1.28654"
                           yFract="0.28684628"
                           z3="7.7152"
                           zFract="0.34773298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09823"
                           xFract="0.78700429"
                           y3="3.5292"
                           yFract="0.78686858"
                           z3="7.87177"
                           zFract="0.34766006"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44222"
                           xFract="0.45257044"
                           y3="1.91704"
                           yFract="0.42742223"
                           z3="10.98991"
                           zFract="0.50503552"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.08366"
                           xFract="0.56921712"
                           y3="1.98333"
                           yFract="0.44220222"
                           z3="11.34633"
                           zFract="0.51987898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06144"
                           xFract="0.13659518"
                           y3="0.61778"
                           yFract="0.1377399"
                           z3="5.35842"
                           zFract="0.24855275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35213"
                           xFract="0.13718486"
                           y3="2.85921"
                           yFract="0.63748796"
                           z3="5.5166"
                           zFract="0.24854314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64801"
                           xFract="0.63653661"
                           y3="0.61884"
                           yFract="0.13797624"
                           z3="5.52254"
                           zFract="0.24882559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94104"
                           xFract="0.63780636"
                           y3="2.85822"
                           yFract="0.63726723"
                           z3="5.67782"
                           zFract="0.24867591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22524"
                           xFract="0.28720873"
                           y3="1.28752"
                           yFract="0.28706478"
                           z3="7.55436"
                           zFract="0.34761372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51392"
                           xFract="0.28730098"
                           y3="3.52993"
                           yFract="0.78703134"
                           z3="7.70427"
                           zFract="0.34721834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81313"
                           xFract="0.78771966"
                           y3="1.28575"
                           yFract="0.28667014"
                           z3="7.71634"
                           zFract="0.34778658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09898"
                           xFract="0.78715484"
                           y3="3.52915"
                           yFract="0.78685743"
                           z3="7.87272"
                           zFract="0.34770277"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44149"
                           xFract="0.45251705"
                           y3="1.91625"
                           yFract="0.42724609"
                           z3="10.99457"
                           zFract="0.50525866"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.08239"
                           xFract="0.56901047"
                           y3="1.98298"
                           yFract="0.44212418"
                           z3="11.35527"
                           zFract="0.52030475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06167"
                           xFract="0.13666963"
                           y3="0.61751"
                           yFract="0.13767971"
                           z3="5.35857"
                           zFract="0.24855961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35231"
                           xFract="0.13718634"
                           y3="2.85951"
                           yFract="0.63755485"
                           z3="5.51677"
                           zFract="0.24855013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64804"
                           xFract="0.63657462"
                           y3="0.61855"
                           yFract="0.13791158"
                           z3="5.52256"
                           zFract="0.24882693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94112"
                           xFract="0.63778407"
                           y3="2.85856"
                           yFract="0.63734304"
                           z3="5.67783"
                           zFract="0.24867559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22537"
                           xFract="0.28724719"
                           y3="1.2874"
                           yFract="0.28703803"
                           z3="7.55459"
                           zFract="0.34762439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5140"
                           xFract="0.287312"
                           y3="3.52997"
                           yFract="0.78704026"
                           z3="7.70464"
                           zFract="0.34723549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81329"
                           xFract="0.78777614"
                           y3="1.28552"
                           yFract="0.28661886"
                           z3="7.71659"
                           zFract="0.34779829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09925"
                           xFract="0.78720704"
                           y3="3.52915"
                           yFract="0.78685743"
                           z3="7.87295"
                           zFract="0.34771284"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4416"
                           xFract="0.45256275"
                           y3="1.91603"
                           yFract="0.42719704"
                           z3="10.99622"
                           zFract="0.50533651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.08166"
                           xFract="0.56888599"
                           y3="1.98283"
                           yFract="0.44209074"
                           z3="11.3579"
                           zFract="0.52043111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06236"
                           xFract="0.13689521"
                           y3="0.61668"
                           yFract="0.13749465"
                           z3="5.35902"
                           zFract="0.24858022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35287"
                           xFract="0.13719354"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.51728"
                           zFract="0.24857104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64813"
                           xFract="0.63668753"
                           y3="0.61769"
                           yFract="0.13771984"
                           z3="5.52263"
                           zFract="0.24883141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94137"
                           xFract="0.63772023"
                           y3="2.85957"
                           yFract="0.63756823"
                           z3="5.67787"
                           zFract="0.24867507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22573"
                           xFract="0.28735899"
                           y3="1.28702"
                           yFract="0.2869533"
                           z3="7.55528"
                           zFract="0.34765652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51422"
                           xFract="0.2873401"
                           y3="3.5301"
                           yFract="0.78706924"
                           z3="7.70575"
                           zFract="0.34728698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81375"
                           xFract="0.78794281"
                           y3="1.28482"
                           yFract="0.28646279"
                           z3="7.71734"
                           zFract="0.3478335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10009"
                           xFract="0.78736944"
                           y3="3.52915"
                           yFract="0.78685743"
                           z3="7.87364"
                           zFract="0.34774295"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44191"
                           xFract="0.45269376"
                           y3="1.91539"
                           yFract="0.42705435"
                           z3="11.00117"
                           zFract="0.50557007"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.07945"
                           xFract="0.5685076"
                           y3="1.98239"
                           yFract="0.44199263"
                           z3="11.36579"
                           zFract="0.52081023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06376"
                           xFract="0.13734912"
                           y3="0.61503"
                           yFract="0.13712677"
                           z3="5.35991"
                           zFract="0.2486209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3540"
                           xFract="0.13721209"
                           y3="2.86222"
                           yFract="0.63815907"
                           z3="5.5183"
                           zFract="0.24861287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64832"
                           xFract="0.63691751"
                           y3="0.61595"
                           yFract="0.13733189"
                           z3="5.52278"
                           zFract="0.24884084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94187"
                           xFract="0.63759255"
                           y3="2.86159"
                           yFract="0.6380186"
                           z3="5.67795"
                           zFract="0.24867402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22647"
                           xFract="0.28758535"
                           y3="1.28627"
                           yFract="0.28678608"
                           z3="7.55666"
                           zFract="0.34772071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51467"
                           xFract="0.28739711"
                           y3="3.53037"
                           yFract="0.78712944"
                           z3="7.70796"
                           zFract="0.34738943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81468"
                           xFract="0.78827699"
                           y3="1.28343"
                           yFract="0.28615288"
                           z3="7.71884"
                           zFract="0.34790386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10175"
                           xFract="0.78769147"
                           y3="3.52914"
                           yFract="0.7868552"
                           z3="7.87502"
                           zFract="0.34780324"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44254"
                           xFract="0.45295883"
                           y3="1.9141"
                           yFract="0.42676673"
                           z3="11.01108"
                           zFract="0.50603766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.07504"
                           xFract="0.56775276"
                           y3="1.98151"
                           yFract="0.44179643"
                           z3="11.38156"
                           zFract="0.52156798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06389"
                           xFract="0.13736648"
                           y3="0.6151"
                           yFract="0.13714237"
                           z3="5.36001"
                           zFract="0.24862512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35404"
                           xFract="0.13723204"
                           y3="2.86211"
                           yFract="0.63813454"
                           z3="5.51842"
                           zFract="0.24861859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64849"
                           xFract="0.63695149"
                           y3="0.61594"
                           yFract="0.13732966"
                           z3="5.52263"
                           zFract="0.24883329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94178"
                           xFract="0.63759181"
                           y3="2.86144"
                           yFract="0.63798516"
                           z3="5.67795"
                           zFract="0.24867453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22657"
                           xFract="0.28760468"
                           y3="1.28627"
                           yFract="0.28678608"
                           z3="7.55654"
                           zFract="0.34771476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51484"
                           xFract="0.28743664"
                           y3="3.53031"
                           yFract="0.78711606"
                           z3="7.70832"
                           zFract="0.34740601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81476"
                           xFract="0.7882869"
                           y3="1.28348"
                           yFract="0.28616403"
                           z3="7.71863"
                           zFract="0.34789364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10197"
                           xFract="0.78774067"
                           y3="3.52908"
                           yFract="0.78684182"
                           z3="7.87499"
                           zFract="0.34780129"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44259"
                           xFract="0.45298849"
                           y3="1.91392"
                           yFract="0.4267266"
                           z3="11.01242"
                           zFract="0.506101"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.07444"
                           xFract="0.56765009"
                           y3="1.98139"
                           yFract="0.44176967"
                           z3="11.38376"
                           zFract="0.52167364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06429"
                           xFract="0.13741827"
                           y3="0.61533"
                           yFract="0.13719365"
                           z3="5.36029"
                           zFract="0.24863679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35418"
                           xFract="0.13729465"
                           y3="2.86179"
                           yFract="0.6380632"
                           z3="5.51878"
                           zFract="0.2486357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6490"
                           xFract="0.63705231"
                           y3="0.61592"
                           yFract="0.1373252"
                           z3="5.52217"
                           zFract="0.24881017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94151"
                           xFract="0.63759181"
                           y3="2.86097"
                           yFract="0.63788037"
                           z3="5.67796"
                           zFract="0.24867657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22686"
                           xFract="0.28765853"
                           y3="1.28629"
                           yFract="0.28679054"
                           z3="7.55619"
                           zFract="0.34769739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51534"
                           xFract="0.28755218"
                           y3="3.53014"
                           yFract="0.78707816"
                           z3="7.70942"
                           zFract="0.34745672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81503"
                           xFract="0.78832355"
                           y3="1.28362"
                           yFract="0.28619524"
                           z3="7.71798"
                           zFract="0.34786198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10262"
                           xFract="0.78788743"
                           y3="3.52889"
                           yFract="0.78679946"
                           z3="7.87489"
                           zFract="0.34779502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44276"
                           xFract="0.45308244"
                           y3="1.91337"
                           yFract="0.42660397"
                           z3="11.01643"
                           zFract="0.5062905"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.07265"
                           xFract="0.56734512"
                           y3="1.98102"
                           yFract="0.44168718"
                           z3="11.39037"
                           zFract="0.52199108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06509"
                           xFract="0.13752296"
                           y3="0.61578"
                           yFract="0.13729399"
                           z3="5.36087"
                           zFract="0.24866107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35444"
                           xFract="0.1374171"
                           y3="2.86114"
                           yFract="0.63791827"
                           z3="5.51949"
                           zFract="0.24866951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65002"
                           xFract="0.63725617"
                           y3="0.61586"
                           yFract="0.13731182"
                           z3="5.52127"
                           zFract="0.24876489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.63759181"
                           y3="2.86003"
                           yFract="0.63767079"
                           z3="5.67798"
                           zFract="0.24868064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22745"
                           xFract="0.28777037"
                           y3="1.28631"
                           yFract="0.286795"
                           z3="7.55548"
                           zFract="0.34766217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51636"
                           xFract="0.28778714"
                           y3="3.5298"
                           yFract="0.78700235"
                           z3="7.71162"
                           zFract="0.34755807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.78839187"
                           y3="1.28391"
                           yFract="0.2862599"
                           z3="7.71669"
                           zFract="0.34779917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10393"
                           xFract="0.7881829"
                           y3="3.52851"
                           yFract="0.78671474"
                           z3="7.87471"
                           zFract="0.34778339"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44308"
                           xFract="0.45326425"
                           y3="1.91229"
                           yFract="0.42636317"
                           z3="11.02445"
                           zFract="0.50666952"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.06906"
                           xFract="0.56673215"
                           y3="1.98029"
                           yFract="0.44152442"
                           z3="11.4036"
                           zFract="0.52262644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06669"
                           xFract="0.13773122"
                           y3="0.61669"
                           yFract="0.13749688"
                           z3="5.36202"
                           zFract="0.24870916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35498"
                           xFract="0.13766477"
                           y3="2.85985"
                           yFract="0.63763065"
                           z3="5.52092"
                           zFract="0.24873753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65207"
                           xFract="0.63766471"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.51946"
                           zFract="0.24867382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9399"
                           xFract="0.63759263"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.67803"
                           zFract="0.24868921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22862"
                           xFract="0.2879899"
                           y3="1.28637"
                           yFract="0.28680838"
                           z3="7.55405"
                           zFract="0.34759127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51839"
                           xFract="0.28825512"
                           y3="3.52912"
                           yFract="0.78685074"
                           z3="7.7160"
                           zFract="0.34775986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81661"
                           xFract="0.78853239"
                           y3="1.28449"
                           yFract="0.28638922"
                           z3="7.7141"
                           zFract="0.34767303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10655"
                           xFract="0.78877383"
                           y3="3.52775"
                           yFract="0.78654529"
                           z3="7.87434"
                           zFract="0.34775965"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44374"
                           xFract="0.45363285"
                           y3="1.91012"
                           yFract="0.42587935"
                           z3="11.04049"
                           zFract="0.50742752"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.06187"
                           xFract="0.56550648"
                           y3="1.97881"
                           yFract="0.44119444"
                           z3="11.43005"
                           zFract="0.52389677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06989"
                           xFract="0.13814885"
                           y3="0.6185"
                           yFract="0.13790044"
                           z3="5.36433"
                           zFract="0.24880582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35606"
                           xFract="0.13816122"
                           y3="2.85726"
                           yFract="0.63705319"
                           z3="5.52378"
                           zFract="0.24887359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65615"
                           xFract="0.63847682"
                           y3="0.61554"
                           yFract="0.13724048"
                           z3="5.51584"
                           zFract="0.24849171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93775"
                           xFract="0.63759235"
                           y3="2.85442"
                           yFract="0.63641998"
                           z3="5.67813"
                           zFract="0.24870637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23098"
                           xFract="0.28843394"
                           y3="1.28648"
                           yFract="0.28683291"
                           z3="7.5512"
                           zFract="0.3474499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52245"
                           xFract="0.28919219"
                           y3="3.52775"
                           yFract="0.78654529"
                           z3="7.72478"
                           zFract="0.34816441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81871"
                           xFract="0.78880955"
                           y3="1.28565"
                           yFract="0.28664785"
                           z3="7.70892"
                           zFract="0.3474208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11178"
                           xFract="0.78995375"
                           y3="3.52623"
                           yFract="0.78620639"
                           z3="7.87359"
                           zFract="0.34771174"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44504"
                           xFract="0.45436619"
                           y3="1.90578"
                           yFract="0.42491171"
                           z3="11.07259"
                           zFract="0.50894452"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0475"
                           xFract="0.56305487"
                           y3="1.97587"
                           yFract="0.44053894"
                           z3="11.48296"
                           zFract="0.52643783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06805"
                           xFract="0.13790862"
                           y3="0.61746"
                           yFract="0.13766856"
                           z3="5.36301"
                           zFract="0.24875063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35544"
                           xFract="0.13787698"
                           y3="2.85874"
                           yFract="0.63738317"
                           z3="5.52214"
                           zFract="0.24879558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65381"
                           xFract="0.6380111"
                           y3="0.61566"
                           yFract="0.13726723"
                           z3="5.51792"
                           zFract="0.24859634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93898"
                           xFract="0.63759136"
                           y3="2.85657"
                           yFract="0.63689935"
                           z3="5.67807"
                           zFract="0.2486964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22963"
                           xFract="0.28817961"
                           y3="1.28642"
                           yFract="0.28681953"
                           z3="7.55283"
                           zFract="0.34753075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52012"
                           xFract="0.28865511"
                           y3="3.52853"
                           yFract="0.7867192"
                           z3="7.71974"
                           zFract="0.3479322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8175"
                           xFract="0.78865003"
                           y3="1.28498"
                           yFract="0.28649847"
                           z3="7.71189"
                           zFract="0.34756544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10878"
                           xFract="0.78927714"
                           y3="3.5271"
                           yFract="0.78640036"
                           z3="7.87402"
                           zFract="0.34773921"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44429"
                           xFract="0.45394465"
                           y3="1.90827"
                           yFract="0.42546688"
                           z3="11.05416"
                           zFract="0.50807355"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.05575"
                           xFract="0.56446214"
                           y3="1.97756"
                           yFract="0.44091574"
                           z3="11.45258"
                           zFract="0.5249788"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06822"
                           xFract="0.13793705"
                           y3="0.6175"
                           yFract="0.13767748"
                           z3="5.36307"
                           zFract="0.2487529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3555"
                           xFract="0.13790413"
                           y3="2.8586"
                           yFract="0.63735195"
                           z3="5.52224"
                           zFract="0.24880035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65402"
                           xFract="0.63805725"
                           y3="0.61561"
                           yFract="0.13725608"
                           z3="5.51771"
                           zFract="0.24858591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93889"
                           xFract="0.63759395"
                           y3="2.85639"
                           yFract="0.63685921"
                           z3="5.67809"
                           zFract="0.24869791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22981"
                           xFract="0.28821663"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.55267"
                           zFract="0.34752272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52037"
                           xFract="0.2887101"
                           y3="3.52847"
                           yFract="0.78670582"
                           z3="7.72016"
                           zFract="0.34795138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81762"
                           xFract="0.78866434"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.71158"
                           zFract="0.34755035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10903"
                           xFract="0.78932992"
                           y3="3.52706"
                           yFract="0.78639145"
                           z3="7.87392"
                           zFract="0.34773384"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44404"
                           xFract="0.45392852"
                           y3="1.90798"
                           yFract="0.42540222"
                           z3="11.05582"
                           zFract="0.50815303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.05523"
                           xFract="0.56437715"
                           y3="1.97742"
                           yFract="0.44088452"
                           z3="11.4559"
                           zFract="0.52513707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0687"
                           xFract="0.13801541"
                           y3="0.61763"
                           yFract="0.13770646"
                           z3="5.36326"
                           zFract="0.24876026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.13798364"
                           y3="2.85818"
                           yFract="0.63725831"
                           z3="5.52254"
                           zFract="0.24881471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65466"
                           xFract="0.63819875"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.51711"
                           zFract="0.24855604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.6375937"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.67813"
                           zFract="0.24870153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23035"
                           xFract="0.28832658"
                           y3="1.28635"
                           yFract="0.28680392"
                           z3="7.55217"
                           zFract="0.34749767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52113"
                           xFract="0.28887925"
                           y3="3.52827"
                           yFract="0.78666123"
                           z3="7.7214"
                           zFract="0.34800798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81799"
                           xFract="0.78871033"
                           y3="1.28529"
                           yFract="0.28656758"
                           z3="7.71065"
                           zFract="0.34750505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10981"
                           xFract="0.78949626"
                           y3="3.52692"
                           yFract="0.78636023"
                           z3="7.87361"
                           zFract="0.34771721"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44328"
                           xFract="0.45387933"
                           y3="1.9071"
                           yFract="0.42520601"
                           z3="11.06079"
                           zFract="0.50839102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.05368"
                           xFract="0.56412303"
                           y3="1.97701"
                           yFract="0.44079311"
                           z3="11.46584"
                           zFract="0.52561089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06882"
                           xFract="0.13803528"
                           y3="0.61766"
                           yFract="0.13771315"
                           z3="5.36331"
                           zFract="0.24876222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35571"
                           xFract="0.13800359"
                           y3="2.85807"
                           yFract="0.63723379"
                           z3="5.52262"
                           zFract="0.24881855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65483"
                           xFract="0.63823606"
                           y3="0.61541"
                           yFract="0.13721149"
                           z3="5.51695"
                           zFract="0.24854807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93851"
                           xFract="0.63759379"
                           y3="2.85573"
                           yFract="0.63671206"
                           z3="5.67814"
                           zFract="0.24870246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2305"
                           xFract="0.28835669"
                           y3="1.28634"
                           yFract="0.28680169"
                           z3="7.55205"
                           zFract="0.3474916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52133"
                           xFract="0.28892347"
                           y3="3.52822"
                           yFract="0.78665008"
                           z3="7.72172"
                           zFract="0.34802258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81808"
                           xFract="0.78872107"
                           y3="1.28535"
                           yFract="0.28658096"
                           z3="7.7104"
                           zFract="0.3474929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11001"
                           xFract="0.78953826"
                           y3="3.52689"
                           yFract="0.78635354"
                           z3="7.87353"
                           zFract="0.34771291"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44308"
                           xFract="0.4538651"
                           y3="1.90688"
                           yFract="0.42515696"
                           z3="11.06209"
                           zFract="0.50845326"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.05327"
                           xFract="0.56405487"
                           y3="1.97691"
                           yFract="0.44077082"
                           z3="11.46844"
                           zFract="0.52573483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0688"
                           xFract="0.13804696"
                           y3="0.61752"
                           yFract="0.13768193"
                           z3="5.36318"
                           zFract="0.24875638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35571"
                           xFract="0.13800137"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.52251"
                           zFract="0.24881333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65481"
                           xFract="0.63824441"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.51693"
                           zFract="0.24854737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93856"
                           xFract="0.63759346"
                           y3="2.85582"
                           yFract="0.63673213"
                           z3="5.67816"
                           zFract="0.24870311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23062"
                           xFract="0.28838656"
                           y3="1.28628"
                           yFract="0.28678831"
                           z3="7.55203"
                           zFract="0.34749041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52139"
                           xFract="0.28893173"
                           y3="3.52825"
                           yFract="0.78665677"
                           z3="7.7216"
                           zFract="0.3480167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.78872576"
                           y3="1.28536"
                           yFract="0.28658319"
                           z3="7.71037"
                           zFract="0.34749138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10997"
                           xFract="0.78952164"
                           y3="3.52697"
                           yFract="0.78637138"
                           z3="7.87342"
                           zFract="0.34770771"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44307"
                           xFract="0.45386983"
                           y3="1.90682"
                           yFract="0.42514359"
                           z3="11.06244"
                           zFract="0.5084699"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0531"
                           xFract="0.56402645"
                           y3="1.97687"
                           yFract="0.4407619"
                           z3="11.46907"
                           zFract="0.52576509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06874"
                           xFract="0.13808423"
                           y3="0.61708"
                           yFract="0.13758383"
                           z3="5.3628"
                           zFract="0.24873937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35573"
                           xFract="0.13799746"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.52217"
                           zFract="0.24879712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65475"
                           xFract="0.63826613"
                           y3="0.6150"
                           yFract="0.13712008"
                           z3="5.5169"
                           zFract="0.24854663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93872"
                           xFract="0.63759551"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.67821"
                           zFract="0.24870457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23099"
                           xFract="0.28847475"
                           y3="1.28613"
                           yFract="0.28675487"
                           z3="7.55199"
                           zFract="0.34748771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52156"
                           xFract="0.2889546"
                           y3="3.52834"
                           yFract="0.78667683"
                           z3="7.72121"
                           zFract="0.34799767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81821"
                           xFract="0.78874287"
                           y3="1.28538"
                           yFract="0.28658765"
                           z3="7.71027"
                           zFract="0.34748634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10985"
                           xFract="0.78947179"
                           y3="3.52721"
                           yFract="0.78642489"
                           z3="7.87307"
                           zFract="0.34769115"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44306"
                           xFract="0.45388566"
                           y3="1.90666"
                           yFract="0.42510791"
                           z3="11.06349"
                           zFract="0.5085197"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0526"
                           xFract="0.563942"
                           y3="1.97676"
                           yFract="0.44073737"
                           z3="11.47097"
                           zFract="0.5258563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06861"
                           xFract="0.13815572"
                           y3="0.61621"
                           yFract="0.13738986"
                           z3="5.36204"
                           zFract="0.24870536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35575"
                           xFract="0.13798578"
                           y3="2.8583"
                           yFract="0.63728507"
                           z3="5.5215"
                           zFract="0.24876524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65463"
                           xFract="0.63831179"
                           y3="0.61438"
                           yFract="0.13698184"
                           z3="5.51683"
                           zFract="0.24854471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93903"
                           xFract="0.63759769"
                           y3="2.8566"
                           yFract="0.63690604"
                           z3="5.67831"
                           zFract="0.24870752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23173"
                           xFract="0.28865335"
                           y3="1.28581"
                           yFract="0.28668352"
                           z3="7.55192"
                           zFract="0.34748281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.28900421"
                           y3="3.52852"
                           yFract="0.78671697"
                           z3="7.72044"
                           zFract="0.34796002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81839"
                           xFract="0.78877211"
                           y3="1.28543"
                           yFract="0.2865988"
                           z3="7.71006"
                           zFract="0.34747584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1096"
                           xFract="0.78936793"
                           y3="3.52771"
                           yFract="0.78653637"
                           z3="7.87239"
                           zFract="0.34765898"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44303"
                           xFract="0.4539154"
                           y3="1.90634"
                           yFract="0.42503657"
                           z3="11.06558"
                           zFract="0.50861886"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.05161"
                           xFract="0.56377393"
                           y3="1.97655"
                           yFract="0.44069055"
                           z3="11.47478"
                           zFract="0.52603915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06835"
                           xFract="0.13829759"
                           y3="0.61448"
                           yFract="0.13700414"
                           z3="5.36052"
                           zFract="0.24863734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35579"
                           xFract="0.13796353"
                           y3="2.85857"
                           yFract="0.63734527"
                           z3="5.52016"
                           zFract="0.2487015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65439"
                           xFract="0.63840089"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.51669"
                           zFract="0.24854084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93964"
                           xFract="0.63760012"
                           y3="2.85764"
                           yFract="0.63713791"
                           z3="5.67852"
                           zFract="0.24871393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2332"
                           xFract="0.28900751"
                           y3="1.28518"
                           yFract="0.28654306"
                           z3="7.55176"
                           zFract="0.34747207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52262"
                           xFract="0.28909956"
                           y3="3.52888"
                           yFract="0.78679723"
                           z3="7.71891"
                           zFract="0.34788526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81877"
                           xFract="0.78883336"
                           y3="1.28554"
                           yFract="0.28662332"
                           z3="7.70965"
                           zFract="0.34745523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1091"
                           xFract="0.78916242"
                           y3="3.52869"
                           yFract="0.78675487"
                           z3="7.87101"
                           zFract="0.34759371"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44298"
                           xFract="0.45397793"
                           y3="1.90569"
                           yFract="0.42489164"
                           z3="11.06978"
                           zFract="0.50881812"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04961"
                           xFract="0.56343614"
                           y3="1.97611"
                           yFract="0.44059245"
                           z3="11.48239"
                           zFract="0.52640447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06784"
                           xFract="0.13858549"
                           y3="0.6110"
                           yFract="0.13622824"
                           z3="5.35749"
                           zFract="0.24850176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35589"
                           xFract="0.13792289"
                           y3="2.85911"
                           yFract="0.63746566"
                           z3="5.51748"
                           zFract="0.24857394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65391"
                           xFract="0.6385813"
                           y3="0.6107"
                           yFract="0.13616135"
                           z3="5.51641"
                           zFract="0.24853313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.63760773"
                           y3="2.85973"
                           yFract="0.6376039"
                           z3="5.67892"
                           zFract="0.24872572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23616"
                           xFract="0.2897186"
                           y3="1.28393"
                           yFract="0.28626436"
                           z3="7.55146"
                           zFract="0.34745147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52403"
                           xFract="0.28929219"
                           y3="3.5296"
                           yFract="0.78695776"
                           z3="7.71584"
                           zFract="0.34773524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81952"
                           xFract="0.78895504"
                           y3="1.28575"
                           yFract="0.28667014"
                           z3="7.70882"
                           zFract="0.34741358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10811"
                           xFract="0.78875334"
                           y3="3.53065"
                           yFract="0.78719187"
                           z3="7.86826"
                           zFract="0.34746364"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44288"
                           xFract="0.45410187"
                           y3="1.9044"
                           yFract="0.42460402"
                           z3="11.07817"
                           zFract="0.50921615"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04562"
                           xFract="0.56276138"
                           y3="1.97524"
                           yFract="0.44039847"
                           z3="11.4976"
                           zFract="0.52713458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06812"
                           xFract="0.13843082"
                           y3="0.61288"
                           yFract="0.1366474"
                           z3="5.35913"
                           zFract="0.24857513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35584"
                           xFract="0.13794543"
                           y3="2.85882"
                           yFract="0.63740101"
                           z3="5.51893"
                           zFract="0.24864294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65417"
                           xFract="0.63848496"
                           y3="0.61202"
                           yFract="0.13645566"
                           z3="5.51656"
                           zFract="0.24853725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94021"
                           xFract="0.6376037"
                           y3="2.8586"
                           yFract="0.63735195"
                           z3="5.6787"
                           zFract="0.24871917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23457"
                           xFract="0.28933679"
                           y3="1.2846"
                           yFract="0.28641374"
                           z3="7.55162"
                           zFract="0.34746249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52327"
                           xFract="0.28918857"
                           y3="3.52921"
                           yFract="0.78687081"
                           z3="7.71749"
                           zFract="0.34781588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81911"
                           xFract="0.7888891"
                           y3="1.28563"
                           yFract="0.28664339"
                           z3="7.70927"
                           zFract="0.34743618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10864"
                           xFract="0.78897353"
                           y3="3.52959"
                           yFract="0.78695553"
                           z3="7.86974"
                           zFract="0.34753366"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44293"
                           xFract="0.45403379"
                           y3="1.9051"
                           yFract="0.4247601"
                           z3="11.07365"
                           zFract="0.50900172"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04777"
                           xFract="0.56312484"
                           y3="1.97571"
                           yFract="0.44050326"
                           z3="11.4894"
                           zFract="0.52674096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06782"
                           xFract="0.13841725"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="5.3585"
                           zFract="0.24854696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.13799372"
                           y3="2.85842"
                           yFract="0.63731182"
                           z3="5.51832"
                           zFract="0.24861479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65399"
                           xFract="0.63845461"
                           y3="0.61198"
                           yFract="0.13644674"
                           z3="5.51646"
                           zFract="0.24853312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94055"
                           xFract="0.6376772"
                           y3="2.85853"
                           yFract="0.63733635"
                           z3="5.67845"
                           zFract="0.24870652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23501"
                           xFract="0.28941297"
                           y3="1.28468"
                           yFract="0.28643158"
                           z3="7.55133"
                           zFract="0.34744741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52331"
                           xFract="0.28917409"
                           y3="3.52941"
                           yFract="0.7869154"
                           z3="7.71619"
                           zFract="0.34775414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81959"
                           xFract="0.7889719"
                           y3="1.28572"
                           yFract="0.28666346"
                           z3="7.70906"
                           zFract="0.34742474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10863"
                           xFract="0.78894494"
                           y3="3.52983"
                           yFract="0.78700904"
                           z3="7.86916"
                           zFract="0.34750594"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44379"
                           xFract="0.45422115"
                           y3="1.90491"
                           yFract="0.42471773"
                           z3="11.07607"
                           zFract="0.50911366"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04594"
                           xFract="0.56280547"
                           y3="1.9754"
                           yFract="0.44043415"
                           z3="11.49225"
                           zFract="0.52688114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06781"
                           xFract="0.13841754"
                           y3="0.61246"
                           yFract="0.13655376"
                           z3="5.35848"
                           zFract="0.24854608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.13799483"
                           y3="2.85841"
                           yFract="0.63730959"
                           z3="5.51831"
                           zFract="0.24861433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65398"
                           xFract="0.63845267"
                           y3="0.61198"
                           yFract="0.13644674"
                           z3="5.51645"
                           zFract="0.24853268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94056"
                           xFract="0.63767914"
                           y3="2.85853"
                           yFract="0.63733635"
                           z3="5.67845"
                           zFract="0.24870649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23502"
                           xFract="0.2894149"
                           y3="1.28468"
                           yFract="0.28643158"
                           z3="7.55132"
                           zFract="0.34744691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52331"
                           xFract="0.28917409"
                           y3="3.52941"
                           yFract="0.7869154"
                           z3="7.71615"
                           zFract="0.34775225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8196"
                           xFract="0.78897383"
                           y3="1.28572"
                           yFract="0.28666346"
                           z3="7.70905"
                           zFract="0.34742424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10863"
                           xFract="0.78894383"
                           y3="3.52984"
                           yFract="0.78701127"
                           z3="7.86915"
                           zFract="0.34750545"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44382"
                           xFract="0.45422806"
                           y3="1.9049"
                           yFract="0.4247155"
                           z3="11.07614"
                           zFract="0.50911689"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04588"
                           xFract="0.56279498"
                           y3="1.97539"
                           yFract="0.44043192"
                           z3="11.49234"
                           zFract="0.52688557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06743"
                           xFract="0.1383363"
                           y3="0.61253"
                           yFract="0.13656937"
                           z3="5.35803"
                           zFract="0.24852585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35588"
                           xFract="0.13808866"
                           y3="2.8576"
                           yFract="0.637129"
                           z3="5.51781"
                           zFract="0.24859205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65379"
                           xFract="0.63836596"
                           y3="0.61243"
                           yFract="0.13654707"
                           z3="5.51632"
                           zFract="0.24852635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.63780764"
                           y3="2.85793"
                           yFract="0.63720257"
                           z3="5.6779"
                           zFract="0.24868063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23515"
                           xFract="0.28939117"
                           y3="1.28512"
                           yFract="0.28652968"
                           z3="7.55086"
                           zFract="0.34742411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52309"
                           xFract="0.28910824"
                           y3="3.52962"
                           yFract="0.78696222"
                           z3="7.71449"
                           zFract="0.34767427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82027"
                           xFract="0.78909004"
                           y3="1.28584"
                           yFract="0.28669021"
                           z3="7.70884"
                           zFract="0.34741221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10885"
                           xFract="0.7889897"
                           y3="3.52981"
                           yFract="0.78700458"
                           z3="7.86874"
                           zFract="0.34748554"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44379"
                           xFract="0.45425114"
                           y3="1.90464"
                           yFract="0.42465753"
                           z3="11.07767"
                           zFract="0.50918955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04498"
                           xFract="0.56264209"
                           y3="1.9752"
                           yFract="0.44038955"
                           z3="11.4954"
                           zFract="0.52703276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06628"
                           xFract="0.13809176"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.35667"
                           zFract="0.24846471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35592"
                           xFract="0.13836738"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.51634"
                           zFract="0.2485267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65321"
                           xFract="0.63810612"
                           y3="0.61376"
                           yFract="0.13684361"
                           z3="5.51592"
                           zFract="0.24850694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94183"
                           xFract="0.63819121"
                           y3="2.85613"
                           yFract="0.63680125"
                           z3="5.67624"
                           zFract="0.24860263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23553"
                           xFract="0.28932025"
                           y3="1.28642"
                           yFract="0.28681953"
                           z3="7.54946"
                           zFract="0.34735483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5224"
                           xFract="0.28890487"
                           y3="3.53025"
                           yFract="0.78710269"
                           z3="7.70954"
                           zFract="0.34744182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82226"
                           xFract="0.789437"
                           y3="1.28618"
                           yFract="0.28676602"
                           z3="7.70821"
                           zFract="0.34737619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10951"
                           xFract="0.78912729"
                           y3="3.52972"
                           yFract="0.78698452"
                           z3="7.86752"
                           zFract="0.34742626"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44372"
                           xFract="0.45432312"
                           y3="1.90387"
                           yFract="0.42448586"
                           z3="11.08227"
                           zFract="0.50940792"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04228"
                           xFract="0.56218674"
                           y3="1.9746"
                           yFract="0.44025578"
                           z3="11.50459"
                           zFract="0.52747486"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06577"
                           xFract="0.13798316"
                           y3="0.61282"
                           yFract="0.13663403"
                           z3="5.35606"
                           zFract="0.24843727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35594"
                           xFract="0.13849231"
                           y3="2.85407"
                           yFract="0.63634195"
                           z3="5.51568"
                           zFract="0.24849735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65295"
                           xFract="0.63799033"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.51575"
                           zFract="0.24849869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94225"
                           xFract="0.63836126"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.6755"
                           zFract="0.24856786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2357"
                           xFract="0.28928981"
                           y3="1.28699"
                           yFract="0.28694661"
                           z3="7.54884"
                           zFract="0.34732416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.28881384"
                           y3="3.53053"
                           yFract="0.78716511"
                           z3="7.70733"
                           zFract="0.34733805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82315"
                           xFract="0.78959129"
                           y3="1.28634"
                           yFract="0.28680169"
                           z3="7.70793"
                           zFract="0.34736016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10981"
                           xFract="0.78918973"
                           y3="3.52968"
                           yFract="0.7869756"
                           z3="7.86697"
                           zFract="0.34739953"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44369"
                           xFract="0.4543562"
                           y3="1.90352"
                           yFract="0.42440782"
                           z3="11.08431"
                           zFract="0.50950478"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04108"
                           xFract="0.56198362"
                           y3="1.97434"
                           yFract="0.44019781"
                           z3="11.50868"
                           zFract="0.5276716"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06589"
                           xFract="0.13801525"
                           y3="0.61274"
                           yFract="0.13661619"
                           z3="5.35602"
                           zFract="0.24843517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35572"
                           xFract="0.13842201"
                           y3="2.85432"
                           yFract="0.63639769"
                           z3="5.51546"
                           zFract="0.24848719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65296"
                           xFract="0.63803113"
                           y3="0.6140"
                           yFract="0.13689712"
                           z3="5.51568"
                           zFract="0.24849595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94223"
                           xFract="0.63835295"
                           y3="2.85537"
                           yFract="0.6366318"
                           z3="5.67504"
                           zFract="0.24854616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23554"
                           xFract="0.28924444"
                           y3="1.28712"
                           yFract="0.2869756"
                           z3="7.54857"
                           zFract="0.34731167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52233"
                           xFract="0.28886246"
                           y3="3.53051"
                           yFract="0.78716066"
                           z3="7.70669"
                           zFract="0.34730721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82306"
                           xFract="0.78954946"
                           y3="1.28656"
                           yFract="0.28685074"
                           z3="7.70787"
                           zFract="0.34735722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10986"
                           xFract="0.78919051"
                           y3="3.52976"
                           yFract="0.78699344"
                           z3="7.86679"
                           zFract="0.34739076"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44362"
                           xFract="0.4543571"
                           y3="1.90339"
                           yFract="0.42437883"
                           z3="11.08488"
                           zFract="0.50953207"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.04056"
                           xFract="0.56189753"
                           y3="1.97421"
                           yFract="0.44016882"
                           z3="11.51023"
                           zFract="0.5277464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06626"
                           xFract="0.13811566"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="5.35591"
                           zFract="0.24842935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35507"
                           xFract="0.13821305"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.51479"
                           zFract="0.24845623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6530"
                           xFract="0.63815548"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.51548"
                           zFract="0.24848815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94216"
                           xFract="0.63832498"
                           y3="2.8555"
                           yFract="0.63666078"
                           z3="5.67366"
                           zFract="0.24848108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23507"
                           xFract="0.28911138"
                           y3="1.2875"
                           yFract="0.28706032"
                           z3="7.54775"
                           zFract="0.34727373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52306"
                           xFract="0.28900915"
                           y3="3.53046"
                           yFract="0.78714951"
                           z3="7.70479"
                           zFract="0.3472156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82278"
                           xFract="0.78942425"
                           y3="1.2872"
                           yFract="0.28699344"
                           z3="7.70769"
                           zFract="0.34734847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1100"
                           xFract="0.78919426"
                           y3="3.52997"
                           yFract="0.78704026"
                           z3="7.86626"
                           zFract="0.34736502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44339"
                           xFract="0.45435706"
                           y3="1.90299"
                           yFract="0.42428965"
                           z3="11.08658"
                           zFract="0.50961356"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03899"
                           xFract="0.56163731"
                           y3="1.97382"
                           yFract="0.44008187"
                           z3="11.51488"
                           zFract="0.52797082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06633"
                           xFract="0.13813141"
                           y3="0.61246"
                           yFract="0.13655376"
                           z3="5.3559"
                           zFract="0.24842871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35498"
                           xFract="0.13818232"
                           y3="2.85519"
                           yFract="0.63659166"
                           z3="5.51469"
                           zFract="0.24845157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65302"
                           xFract="0.63817601"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.51546"
                           zFract="0.2484874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94213"
                           xFract="0.63831807"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.67346"
                           zFract="0.24847172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23499"
                           xFract="0.28908925"
                           y3="1.28756"
                           yFract="0.2870737"
                           z3="7.54762"
                           zFract="0.34726773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52317"
                           xFract="0.28903152"
                           y3="3.53045"
                           yFract="0.78714728"
                           z3="7.70455"
                           zFract="0.34720399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.78939768"
                           y3="1.2873"
                           yFract="0.28701573"
                           z3="7.70765"
                           zFract="0.34734665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11001"
                           xFract="0.78919064"
                           y3="3.53002"
                           yFract="0.78705141"
                           z3="7.86618"
                           zFract="0.34736114"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44353"
                           xFract="0.45438857"
                           y3="1.90295"
                           yFract="0.42428073"
                           z3="11.08696"
                           zFract="0.50963114"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03855"
                           xFract="0.56156225"
                           y3="1.97373"
                           yFract="0.4400618"
                           z3="11.51551"
                           zFract="0.52800195"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06649"
                           xFract="0.13816679"
                           y3="0.61242"
                           yFract="0.13654484"
                           z3="5.35587"
                           zFract="0.2484269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35476"
                           xFract="0.13811091"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.51447"
                           zFract="0.2484414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65305"
                           xFract="0.63821735"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="5.51541"
                           zFract="0.24848549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94204"
                           xFract="0.63829845"
                           y3="2.85553"
                           yFract="0.63666747"
                           z3="5.6730"
                           zFract="0.24845026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23482"
                           xFract="0.28904416"
                           y3="1.28767"
                           yFract="0.28709823"
                           z3="7.54733"
                           zFract="0.34725437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52341"
                           xFract="0.28907792"
                           y3="3.53045"
                           yFract="0.78714728"
                           z3="7.7040"
                           zFract="0.34717736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82252"
                           xFract="0.78933844"
                           y3="1.28752"
                           yFract="0.28706478"
                           z3="7.70754"
                           zFract="0.34734161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11004"
                           xFract="0.78918422"
                           y3="3.53013"
                           yFract="0.78707593"
                           z3="7.86601"
                           zFract="0.34735285"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44382"
                           xFract="0.45445574"
                           y3="1.90285"
                           yFract="0.42425844"
                           z3="11.0878"
                           zFract="0.50967008"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03758"
                           xFract="0.56139693"
                           y3="1.97353"
                           yFract="0.44001721"
                           z3="11.51691"
                           zFract="0.52807109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06653"
                           xFract="0.13817008"
                           y3="0.61246"
                           yFract="0.13655376"
                           z3="5.35587"
                           zFract="0.24842672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35473"
                           xFract="0.13809956"
                           y3="2.8555"
                           yFract="0.63666078"
                           z3="5.51443"
                           zFract="0.24843951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.63822648"
                           y3="0.61245"
                           yFract="0.13655153"
                           z3="5.51541"
                           zFract="0.24848546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94198"
                           xFract="0.63829018"
                           y3="2.8555"
                           yFract="0.63666078"
                           z3="5.67293"
                           zFract="0.24844718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23477"
                           xFract="0.28903227"
                           y3="1.28769"
                           yFract="0.28710269"
                           z3="7.54725"
                           zFract="0.34725071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52346"
                           xFract="0.28908648"
                           y3="3.53046"
                           yFract="0.78714951"
                           z3="7.70393"
                           zFract="0.3471739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82243"
                           xFract="0.7893166"
                           y3="1.28756"
                           yFract="0.2870737"
                           z3="7.70748"
                           zFract="0.34733898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11003"
                           xFract="0.78917673"
                           y3="3.53018"
                           yFract="0.78708708"
                           z3="7.86597"
                           zFract="0.34735091"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44382"
                           xFract="0.45446018"
                           y3="1.90281"
                           yFract="0.42424952"
                           z3="11.08797"
                           zFract="0.50967816"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03736"
                           xFract="0.56135995"
                           y3="1.97348"
                           yFract="0.44000606"
                           z3="11.5174"
                           zFract="0.52809491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06666"
                           xFract="0.13818299"
                           y3="0.61257"
                           yFract="0.13657829"
                           z3="5.35585"
                           zFract="0.24842521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35463"
                           xFract="0.13806357"
                           y3="2.85565"
                           yFract="0.63669422"
                           z3="5.51429"
                           zFract="0.24843295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65315"
                           xFract="0.63825001"
                           y3="0.61236"
                           yFract="0.13653146"
                           z3="5.5154"
                           zFract="0.24848493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94181"
                           xFract="0.6382662"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.67269"
                           zFract="0.24843649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23463"
                           xFract="0.28899632"
                           y3="1.28777"
                           yFract="0.28712052"
                           z3="7.5470"
                           zFract="0.34723919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5236"
                           xFract="0.2891091"
                           y3="3.5305"
                           yFract="0.78715843"
                           z3="7.70371"
                           zFract="0.34716306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82216"
                           xFract="0.78924774"
                           y3="1.28771"
                           yFract="0.28710715"
                           z3="7.70728"
                           zFract="0.34733008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1100"
                           xFract="0.78915538"
                           y3="3.53032"
                           yFract="0.78711829"
                           z3="7.86586"
                           zFract="0.34734558"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44383"
                           xFract="0.45447544"
                           y3="1.90269"
                           yFract="0.42422276"
                           z3="11.08847"
                           zFract="0.5097019"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03669"
                           xFract="0.56124819"
                           y3="1.97332"
                           yFract="0.43997039"
                           z3="11.51887"
                           zFract="0.52816642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06692"
                           xFract="0.13820993"
                           y3="0.61278"
                           yFract="0.13662511"
                           z3="5.35581"
                           zFract="0.24842223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35443"
                           xFract="0.13799158"
                           y3="2.85595"
                           yFract="0.63676111"
                           z3="5.51402"
                           zFract="0.2484203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65329"
                           xFract="0.63829595"
                           y3="0.61219"
                           yFract="0.13649356"
                           z3="5.51539"
                           zFract="0.24848434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94146"
                           xFract="0.63821742"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.67221"
                           zFract="0.24841515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23436"
                           xFract="0.28892747"
                           y3="1.28792"
                           yFract="0.28715397"
                           z3="7.5465"
                           zFract="0.34721614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52388"
                           xFract="0.28915435"
                           y3="3.53058"
                           yFract="0.78717626"
                           z3="7.70327"
                           zFract="0.34714137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82161"
                           xFract="0.7891092"
                           y3="1.2880"
                           yFract="0.2871718"
                           z3="7.70688"
                           zFract="0.34731232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10995"
                           xFract="0.78911351"
                           y3="3.53061"
                           yFract="0.78718295"
                           z3="7.86564"
                           zFract="0.34733486"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44385"
                           xFract="0.45450597"
                           y3="1.90245"
                           yFract="0.42416925"
                           z3="11.08949"
                           zFract="0.50975034"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03534"
                           xFract="0.56102384"
                           y3="1.97299"
                           yFract="0.43989681"
                           z3="11.52182"
                           zFract="0.52830996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06744"
                           xFract="0.13826271"
                           y3="0.61321"
                           yFract="0.13672098"
                           z3="5.35573"
                           zFract="0.24841624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35404"
                           xFract="0.13785066"
                           y3="2.85654"
                           yFract="0.63689266"
                           z3="5.51348"
                           zFract="0.24839498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65357"
                           xFract="0.63838896"
                           y3="0.61184"
                           yFract="0.13641553"
                           z3="5.51537"
                           zFract="0.24848318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94076"
                           xFract="0.63811874"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.67127"
                           zFract="0.2483734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2338"
                           xFract="0.28878588"
                           y3="1.28822"
                           yFract="0.28722085"
                           z3="7.54551"
                           zFract="0.34717058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52445"
                           xFract="0.28924566"
                           y3="3.53075"
                           yFract="0.78721417"
                           z3="7.7024"
                           zFract="0.34709842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82052"
                           xFract="0.78883517"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.7061"
                           zFract="0.34727774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10985"
                           xFract="0.78902865"
                           y3="3.5312"
                           yFract="0.7873145"
                           z3="7.86519"
                           zFract="0.34731295"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44388"
                           xFract="0.45456396"
                           y3="1.90198"
                           yFract="0.42406446"
                           z3="11.09152"
                           zFract="0.50984675"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.03265"
                           xFract="0.56057709"
                           y3="1.97233"
                           yFract="0.43974966"
                           z3="11.52773"
                           zFract="0.52859748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06744"
                           xFract="0.13823383"
                           y3="0.61347"
                           yFract="0.13677895"
                           z3="5.35558"
                           zFract="0.24840873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35413"
                           xFract="0.13787694"
                           y3="2.85646"
                           yFract="0.63687482"
                           z3="5.51346"
                           zFract="0.24839391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65354"
                           xFract="0.63834984"
                           y3="0.61214"
                           yFract="0.13648241"
                           z3="5.51522"
                           zFract="0.24847569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94059"
                           xFract="0.6380892"
                           y3="2.85489"
                           yFract="0.63652478"
                           z3="5.67146"
                           zFract="0.2483829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23363"
                           xFract="0.28872414"
                           y3="1.28848"
                           yFract="0.28727882"
                           z3="7.54527"
                           zFract="0.34715932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52416"
                           xFract="0.28916405"
                           y3="3.53098"
                           yFract="0.78726545"
                           z3="7.70256"
                           zFract="0.34710642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82035"
                           xFract="0.78880008"
                           y3="1.28859"
                           yFract="0.28730335"
                           z3="7.70577"
                           zFract="0.34726263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10974"
                           xFract="0.78899406"
                           y3="3.53132"
                           yFract="0.78734125"
                           z3="7.86506"
                           zFract="0.34730694"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44372"
                           xFract="0.45455747"
                           y3="1.90176"
                           yFract="0.42401541"
                           z3="11.09214"
                           zFract="0.50987681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0316"
                           xFract="0.56040741"
                           y3="1.97203"
                           yFract="0.43968277"
                           z3="11.53032"
                           zFract="0.52872313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06743"
                           xFract="0.13816748"
                           y3="0.61405"
                           yFract="0.13690827"
                           z3="5.35525"
                           zFract="0.24839223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35434"
                           xFract="0.13793642"
                           y3="2.85629"
                           yFract="0.63683692"
                           z3="5.5134"
                           zFract="0.24839076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65347"
                           xFract="0.63826189"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.51491"
                           zFract="0.24846016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94021"
                           xFract="0.63802351"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.6719"
                           zFract="0.24840486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23323"
                           xFract="0.28858128"
                           y3="1.28907"
                           yFract="0.28741037"
                           z3="7.54475"
                           zFract="0.34713497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52352"
                           xFract="0.28898368"
                           y3="3.53149"
                           yFract="0.78737916"
                           z3="7.70291"
                           zFract="0.34712391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81998"
                           xFract="0.78872189"
                           y3="1.28865"
                           yFract="0.28731673"
                           z3="7.70505"
                           zFract="0.34722965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10948"
                           xFract="0.78891269"
                           y3="3.5316"
                           yFract="0.78740368"
                           z3="7.86478"
                           zFract="0.34729402"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44338"
                           xFract="0.45454727"
                           y3="1.90126"
                           yFract="0.42390393"
                           z3="11.0935"
                           zFract="0.50994275"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.02927"
                           xFract="0.56002915"
                           y3="1.97138"
                           yFract="0.43953785"
                           z3="11.53603"
                           zFract="0.52900016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06743"
                           xFract="0.13816304"
                           y3="0.61409"
                           yFract="0.13691718"
                           z3="5.35522"
                           zFract="0.24839075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35436"
                           xFract="0.1379414"
                           y3="2.85628"
                           yFract="0.63683469"
                           z3="5.5134"
                           zFract="0.24839072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65346"
                           xFract="0.6382533"
                           y3="0.61287"
                           yFract="0.13664517"
                           z3="5.51488"
                           zFract="0.24845867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94019"
                           xFract="0.63801965"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.67195"
                           zFract="0.24840728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2332"
                           xFract="0.28856993"
                           y3="1.28912"
                           yFract="0.28742152"
                           z3="7.54471"
                           zFract="0.34713309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52345"
                           xFract="0.2889646"
                           y3="3.53154"
                           yFract="0.7873903"
                           z3="7.70295"
                           zFract="0.34712592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81995"
                           xFract="0.78871609"
                           y3="1.28865"
                           yFract="0.28731673"
                           z3="7.70499"
                           zFract="0.34722691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10946"
                           xFract="0.78890661"
                           y3="3.53162"
                           yFract="0.78740814"
                           z3="7.86476"
                           zFract="0.3472931"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4434"
                           xFract="0.45455557"
                           y3="1.90122"
                           yFract="0.42389501"
                           z3="11.09366"
                           zFract="0.50995031"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0290"
                           xFract="0.55998472"
                           y3="1.97131"
                           yFract="0.43952224"
                           z3="11.53652"
                           zFract="0.52902416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06741"
                           xFract="0.13814251"
                           y3="0.61424"
                           yFract="0.13695063"
                           z3="5.35512"
                           zFract="0.24838584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35442"
                           xFract="0.13795744"
                           y3="2.85624"
                           yFract="0.63682577"
                           z3="5.5134"
                           zFract="0.24839061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65343"
                           xFract="0.63822751"
                           y3="0.61305"
                           yFract="0.13668531"
                           z3="5.51479"
                           zFract="0.24845421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94011"
                           xFract="0.63800307"
                           y3="2.85483"
                           yFract="0.6365114"
                           z3="5.67209"
                           zFract="0.24841409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2331"
                           xFract="0.28853283"
                           y3="1.28928"
                           yFract="0.28745719"
                           z3="7.5446"
                           zFract="0.34712792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52325"
                           xFract="0.28890927"
                           y3="3.53169"
                           yFract="0.78742375"
                           z3="7.70308"
                           zFract="0.34713237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81987"
                           xFract="0.78869951"
                           y3="1.28866"
                           yFract="0.28731896"
                           z3="7.7048"
                           zFract="0.34721817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10938"
                           xFract="0.78888337"
                           y3="3.53169"
                           yFract="0.78742375"
                           z3="7.86469"
                           zFract="0.34728991"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44347"
                           xFract="0.45458132"
                           y3="1.90111"
                           yFract="0.42387049"
                           z3="11.09414"
                           zFract="0.50997292"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0282"
                           xFract="0.55985227"
                           y3="1.97111"
                           yFract="0.43947765"
                           z3="11.53796"
                           zFract="0.5290947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06737"
                           xFract="0.13810257"
                           y3="0.61453"
                           yFract="0.13701529"
                           z3="5.35494"
                           zFract="0.24837699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35455"
                           xFract="0.13799257"
                           y3="2.85615"
                           yFract="0.6368057"
                           z3="5.5134"
                           zFract="0.24839038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65336"
                           xFract="0.63817288"
                           y3="0.61342"
                           yFract="0.1367678"
                           z3="5.5146"
                           zFract="0.24844484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93994"
                           xFract="0.63796687"
                           y3="2.85486"
                           yFract="0.63651809"
                           z3="5.67237"
                           zFract="0.24842774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23289"
                           xFract="0.2884578"
                           y3="1.28959"
                           yFract="0.28752631"
                           z3="7.54437"
                           zFract="0.34711717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52284"
                           xFract="0.2887978"
                           y3="3.53198"
                           yFract="0.78748841"
                           z3="7.70333"
                           zFract="0.34714486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8197"
                           xFract="0.78866553"
                           y3="1.28867"
                           yFract="0.28732119"
                           z3="7.70444"
                           zFract="0.34720167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10923"
                           xFract="0.78883882"
                           y3="3.53183"
                           yFract="0.78745496"
                           z3="7.86455"
                           zFract="0.34728351"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44359"
                           xFract="0.45463007"
                           y3="1.90088"
                           yFract="0.42381921"
                           z3="11.09511"
                           zFract="0.51001869"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0266"
                           xFract="0.55958848"
                           y3="1.9707"
                           yFract="0.43938624"
                           z3="11.54085"
                           zFract="0.52923626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06729"
                           xFract="0.13802269"
                           y3="0.61511"
                           yFract="0.1371446"
                           z3="5.35456"
                           zFract="0.24835833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.13805785"
                           y3="2.85598"
                           yFract="0.6367678"
                           z3="5.51339"
                           zFract="0.2483895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63806556"
                           y3="0.61416"
                           yFract="0.13693279"
                           z3="5.51423"
                           zFract="0.24842653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93962"
                           xFract="0.63790056"
                           y3="2.8549"
                           yFract="0.636527"
                           z3="5.67293"
                           zFract="0.248455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23248"
                           xFract="0.28830967"
                           y3="1.29021"
                           yFract="0.28766454"
                           z3="7.54392"
                           zFract="0.3470961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52203"
                           xFract="0.28857456"
                           y3="3.53258"
                           yFract="0.78762218"
                           z3="7.70384"
                           zFract="0.34717024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81937"
                           xFract="0.7885984"
                           y3="1.2887"
                           yFract="0.28732788"
                           z3="7.70371"
                           zFract="0.34716815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10893"
                           xFract="0.78875083"
                           y3="3.5321"
                           yFract="0.78751516"
                           z3="7.86427"
                           zFract="0.34727072"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44384"
                           xFract="0.4547306"
                           y3="1.90041"
                           yFract="0.42371442"
                           z3="11.09703"
                           zFract="0.51010928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.02339"
                           xFract="0.55905674"
                           y3="1.9699"
                           yFract="0.43920787"
                           z3="11.54664"
                           zFract="0.52951986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06713"
                           xFract="0.13786293"
                           y3="0.61627"
                           yFract="0.13740324"
                           z3="5.35381"
                           zFract="0.24832149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13819228"
                           y3="2.85564"
                           yFract="0.63669199"
                           z3="5.51338"
                           zFract="0.24838816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65297"
                           xFract="0.63785203"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.51348"
                           zFract="0.24838946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93898"
                           xFract="0.63776573"
                           y3="2.8550"
                           yFract="0.6365493"
                           z3="5.67406"
                           zFract="0.24850995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23165"
                           xFract="0.28801149"
                           y3="1.29145"
                           yFract="0.28794101"
                           z3="7.54301"
                           zFract="0.34705352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5204"
                           xFract="0.28812838"
                           y3="3.53376"
                           yFract="0.78788527"
                           z3="7.70485"
                           zFract="0.3472206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81871"
                           xFract="0.78846414"
                           y3="1.28876"
                           yFract="0.28734125"
                           z3="7.70225"
                           zFract="0.34710112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10833"
                           xFract="0.78857375"
                           y3="3.53265"
                           yFract="0.78763779"
                           z3="7.8637"
                           zFract="0.34724466"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44433"
                           xFract="0.45492862"
                           y3="1.89948"
                           yFract="0.42350706"
                           z3="11.10088"
                           zFract="0.51029095"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01699"
                           xFract="0.55799825"
                           y3="1.96829"
                           yFract="0.4388489"
                           z3="11.5582"
                           zFract="0.53008606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06718"
                           xFract="0.13791591"
                           y3="0.61588"
                           yFract="0.13731628"
                           z3="5.35406"
                           zFract="0.24833379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35512"
                           xFract="0.13814608"
                           y3="2.85576"
                           yFract="0.63671875"
                           z3="5.51339"
                           zFract="0.24838892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65305"
                           xFract="0.63792192"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.51373"
                           zFract="0.24840184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9392"
                           xFract="0.6378127"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.67368"
                           zFract="0.24849147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23193"
                           xFract="0.28811227"
                           y3="1.29103"
                           yFract="0.28784737"
                           z3="7.54331"
                           zFract="0.34706755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52095"
                           xFract="0.28827803"
                           y3="3.53337"
                           yFract="0.78779832"
                           z3="7.70451"
                           zFract="0.34720363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81894"
                           xFract="0.78851083"
                           y3="1.28874"
                           yFract="0.28733679"
                           z3="7.70274"
                           zFract="0.34712359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10853"
                           xFract="0.78863352"
                           y3="3.53246"
                           yFract="0.78759543"
                           z3="7.86389"
                           zFract="0.34725336"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44416"
                           xFract="0.45486021"
                           y3="1.8998"
                           yFract="0.42357841"
                           z3="11.09959"
                           zFract="0.51023008"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01914"
                           xFract="0.55835393"
                           y3="1.96883"
                           yFract="0.4389693"
                           z3="11.55432"
                           zFract="0.52989602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06711"
                           xFract="0.13790904"
                           y3="0.61582"
                           yFract="0.1373029"
                           z3="5.35403"
                           zFract="0.24833268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35508"
                           xFract="0.13812058"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.51341"
                           zFract="0.24838971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65301"
                           xFract="0.63792085"
                           y3="0.61508"
                           yFract="0.13713791"
                           z3="5.51367"
                           zFract="0.24839923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93927"
                           xFract="0.6378018"
                           y3="2.85518"
                           yFract="0.63658943"
                           z3="5.67373"
                           zFract="0.24849326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23189"
                           xFract="0.28810343"
                           y3="1.29104"
                           yFract="0.2878496"
                           z3="7.54336"
                           zFract="0.34707001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52084"
                           xFract="0.28824677"
                           y3="3.53346"
                           yFract="0.78781839"
                           z3="7.70463"
                           zFract="0.34720945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81889"
                           xFract="0.78849672"
                           y3="1.28878"
                           yFract="0.28734571"
                           z3="7.70277"
                           zFract="0.34712508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10841"
                           xFract="0.78860254"
                           y3="3.53253"
                           yFract="0.78761103"
                           z3="7.86386"
                           zFract="0.34725217"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44422"
                           xFract="0.4548807"
                           y3="1.89972"
                           yFract="0.42356057"
                           z3="11.09988"
                           zFract="0.51024372"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0186"
                           xFract="0.55826508"
                           y3="1.96869"
                           yFract="0.43893809"
                           z3="11.55524"
                           zFract="0.52994118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06689"
                           xFract="0.13788761"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.35394"
                           zFract="0.24832938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.13804378"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.51349"
                           zFract="0.24839296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65288"
                           xFract="0.63791349"
                           y3="0.61492"
                           yFract="0.13710224"
                           z3="5.51348"
                           zFract="0.24839091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93948"
                           xFract="0.63777243"
                           y3="2.85581"
                           yFract="0.6367299"
                           z3="5.67385"
                           zFract="0.24849726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23177"
                           xFract="0.2880769"
                           y3="1.29107"
                           yFract="0.28785629"
                           z3="7.5435"
                           zFract="0.34707691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5205"
                           xFract="0.28815105"
                           y3="3.53373"
                           yFract="0.78787859"
                           z3="7.70499"
                           zFract="0.34722696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81874"
                           xFract="0.78845661"
                           y3="1.28888"
                           yFract="0.28736801"
                           z3="7.70285"
                           zFract="0.34712912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10803"
                           xFract="0.78850798"
                           y3="3.53272"
                           yFract="0.7876534"
                           z3="7.86375"
                           zFract="0.34724777"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44439"
                           xFract="0.454938"
                           y3="1.8995"
                           yFract="0.42351152"
                           z3="11.10076"
                           zFract="0.51028508"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01697"
                           xFract="0.55799771"
                           y3="1.96826"
                           yFract="0.43884222"
                           z3="11.5580"
                           zFract="0.53007674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06644"
                           xFract="0.1378417"
                           y3="0.61526"
                           yFract="0.13717805"
                           z3="5.35374"
                           zFract="0.24832187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35473"
                           xFract="0.13788854"
                           y3="2.8574"
                           yFract="0.6370844"
                           z3="5.51364"
                           zFract="0.24839909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65262"
                           xFract="0.63790098"
                           y3="0.61458"
                           yFract="0.13702643"
                           z3="5.51311"
                           zFract="0.24837478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93991"
                           xFract="0.6377134"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.67411"
                           zFract="0.24850614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23152"
                           xFract="0.28802079"
                           y3="1.29114"
                           yFract="0.2878719"
                           z3="7.54377"
                           zFract="0.34709024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51983"
                           xFract="0.28795932"
                           y3="3.53429"
                           yFract="0.78800344"
                           z3="7.7057"
                           zFract="0.34726143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81845"
                           xFract="0.78837611"
                           y3="1.2891"
                           yFract="0.28741706"
                           z3="7.70302"
                           zFract="0.3471376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.7883216"
                           y3="3.53311"
                           yFract="0.78774035"
                           z3="7.86352"
                           zFract="0.34723841"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44474"
                           xFract="0.45505342"
                           y3="1.89907"
                           yFract="0.42341565"
                           z3="11.10251"
                           zFract="0.5103673"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01371"
                           xFract="0.55746297"
                           y3="1.9674"
                           yFract="0.43865047"
                           z3="11.56352"
                           zFract="0.53034785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06555"
                           xFract="0.13775294"
                           y3="0.61451"
                           yFract="0.13701083"
                           z3="5.35336"
                           zFract="0.24830777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35425"
                           xFract="0.13757695"
                           y3="2.85937"
                           yFract="0.63752363"
                           z3="5.51394"
                           zFract="0.24841133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65211"
                           xFract="0.6378768"
                           y3="0.61391"
                           yFract="0.13687705"
                           z3="5.51236"
                           zFract="0.24834201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94076"
                           xFract="0.63759563"
                           y3="2.85963"
                           yFract="0.6375816"
                           z3="5.67463"
                           zFract="0.24852396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23103"
                           xFract="0.28791051"
                           y3="1.29128"
                           yFract="0.28790311"
                           z3="7.54433"
                           zFract="0.34711783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51848"
                           xFract="0.28757616"
                           y3="3.53539"
                           yFract="0.7882487"
                           z3="7.70713"
                           zFract="0.34733092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81787"
                           xFract="0.78821734"
                           y3="1.28952"
                           yFract="0.2875107"
                           z3="7.70336"
                           zFract="0.34715461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10579"
                           xFract="0.78794498"
                           y3="3.53389"
                           yFract="0.78791426"
                           z3="7.86308"
                           zFract="0.34722069"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44544"
                           xFract="0.45528648"
                           y3="1.89819"
                           yFract="0.42321945"
                           z3="11.10602"
                           zFract="0.51053225"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00719"
                           xFract="0.55639239"
                           y3="1.96569"
                           yFract="0.43826921"
                           z3="11.57457"
                           zFract="0.53089052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06605"
                           xFract="0.13780295"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.35358"
                           zFract="0.248316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35452"
                           xFract="0.13775132"
                           y3="2.85827"
                           yFract="0.63727838"
                           z3="5.51377"
                           zFract="0.24840438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6524"
                           xFract="0.63789066"
                           y3="0.61429"
                           yFract="0.13696178"
                           z3="5.51278"
                           zFract="0.24836034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94028"
                           xFract="0.63766165"
                           y3="2.8582"
                           yFract="0.63726277"
                           z3="5.67434"
                           zFract="0.24851406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23131"
                           xFract="0.28797353"
                           y3="1.2912"
                           yFract="0.28788527"
                           z3="7.54401"
                           zFract="0.34710206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.28779195"
                           y3="3.53477"
                           yFract="0.78811046"
                           z3="7.70633"
                           zFract="0.34729204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8182"
                           xFract="0.78830779"
                           y3="1.28928"
                           yFract="0.28745719"
                           z3="7.70317"
                           zFract="0.3471451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10663"
                           xFract="0.78815624"
                           y3="3.53345"
                           yFract="0.78781616"
                           z3="7.86333"
                           zFract="0.34723078"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44505"
                           xFract="0.45515667"
                           y3="1.89868"
                           yFract="0.4233287"
                           z3="11.10405"
                           zFract="0.51043967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01085"
                           xFract="0.55699335"
                           y3="1.96665"
                           yFract="0.43848325"
                           z3="11.56836"
                           zFract="0.53058556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06593"
                           xFract="0.13778642"
                           y3="0.61487"
                           yFract="0.13709109"
                           z3="5.35359"
                           zFract="0.24831692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35447"
                           xFract="0.13771944"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.51382"
                           zFract="0.24840654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65233"
                           xFract="0.63788157"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.51273"
                           zFract="0.24835825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94036"
                           xFract="0.63764713"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.67436"
                           zFract="0.24851432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23126"
                           xFract="0.28796275"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.5441"
                           zFract="0.34710643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51911"
                           xFract="0.28775571"
                           y3="3.53487"
                           yFract="0.78813276"
                           z3="7.70647"
                           zFract="0.34729885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81812"
                           xFract="0.78828233"
                           y3="1.28937"
                           yFract="0.28747726"
                           z3="7.70325"
                           zFract="0.34714895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10644"
                           xFract="0.78811062"
                           y3="3.53353"
                           yFract="0.78783399"
                           z3="7.86332"
                           zFract="0.34723073"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44494"
                           xFract="0.45514873"
                           y3="1.89856"
                           yFract="0.42330194"
                           z3="11.10429"
                           zFract="0.5104515"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01028"
                           xFract="0.55690314"
                           y3="1.96647"
                           yFract="0.43844312"
                           z3="11.56981"
                           zFract="0.53065587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06569"
                           xFract="0.13775446"
                           y3="0.61474"
                           yFract="0.13706211"
                           z3="5.35363"
                           zFract="0.24831972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35436"
                           xFract="0.13765042"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.51393"
                           zFract="0.24841133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65218"
                           xFract="0.63786034"
                           y3="0.61418"
                           yFract="0.13693725"
                           z3="5.51261"
                           zFract="0.24835315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94054"
                           xFract="0.63762085"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.67441"
                           zFract="0.24851524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23116"
                           xFract="0.28794342"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.54429"
                           zFract="0.34711568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51884"
                           xFract="0.2876813"
                           y3="3.53507"
                           yFract="0.78817735"
                           z3="7.70677"
                           zFract="0.34731344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81797"
                           xFract="0.78823445"
                           y3="1.28954"
                           yFract="0.28751516"
                           z3="7.70342"
                           zFract="0.34715711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10604"
                           xFract="0.78801441"
                           y3="3.5337"
                           yFract="0.7878719"
                           z3="7.86331"
                           zFract="0.34723113"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44471"
                           xFract="0.45513314"
                           y3="1.8983"
                           yFract="0.42324397"
                           z3="11.10478"
                           zFract="0.51047571"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00907"
                           xFract="0.55671142"
                           y3="1.96609"
                           yFract="0.43835839"
                           z3="11.57283"
                           zFract="0.53080239"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06565"
                           xFract="0.13774895"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.35364"
                           zFract="0.24832034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35434"
                           xFract="0.13763766"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.51395"
                           zFract="0.2484122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65216"
                           xFract="0.63785759"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.51259"
                           zFract="0.24835228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94057"
                           xFract="0.63761554"
                           y3="2.85912"
                           yFract="0.63746789"
                           z3="5.67442"
                           zFract="0.24851546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23114"
                           xFract="0.28793955"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.54432"
                           zFract="0.34711715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51879"
                           xFract="0.28766719"
                           y3="3.53511"
                           yFract="0.78818627"
                           z3="7.70683"
                           zFract="0.34731634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81794"
                           xFract="0.78822532"
                           y3="1.28957"
                           yFract="0.28752185"
                           z3="7.70345"
                           zFract="0.34715856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10597"
                           xFract="0.78799755"
                           y3="3.53373"
                           yFract="0.78787859"
                           z3="7.86331"
                           zFract="0.34723128"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44467"
                           xFract="0.45513096"
                           y3="1.89825"
                           yFract="0.42323282"
                           z3="11.10487"
                           zFract="0.51048015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00885"
                           xFract="0.55667666"
                           y3="1.96602"
                           yFract="0.43834279"
                           z3="11.57337"
                           zFract="0.5308286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06561"
                           xFract="0.13773566"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.35375"
                           zFract="0.24832556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35433"
                           xFract="0.13763573"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.51399"
                           zFract="0.24841411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65212"
                           xFract="0.63783875"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.51264"
                           zFract="0.24835458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94054"
                           xFract="0.63760863"
                           y3="2.85913"
                           yFract="0.63747012"
                           z3="5.67437"
                           zFract="0.24851317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23113"
                           xFract="0.28793762"
                           y3="1.29121"
                           yFract="0.2878875"
                           z3="7.54438"
                           zFract="0.34712001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51878"
                           xFract="0.28766859"
                           y3="3.53508"
                           yFract="0.78817958"
                           z3="7.70684"
                           zFract="0.34731689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8179"
                           xFract="0.78820759"
                           y3="1.28966"
                           yFract="0.28754192"
                           z3="7.70352"
                           zFract="0.34716183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1059"
                           xFract="0.78798179"
                           y3="3.53375"
                           yFract="0.78788304"
                           z3="7.86338"
                           zFract="0.34723475"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44468"
                           xFract="0.45513733"
                           y3="1.89821"
                           yFract="0.4232239"
                           z3="11.10498"
                           zFract="0.51048537"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00857"
                           xFract="0.55663253"
                           y3="1.96593"
                           yFract="0.43832272"
                           z3="11.57387"
                           zFract="0.53085313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06547"
                           xFract="0.13769304"
                           y3="0.61491"
                           yFract="0.13710001"
                           z3="5.35407"
                           zFract="0.24834081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35432"
                           xFract="0.1376338"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.51413"
                           zFract="0.24842074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65202"
                           xFract="0.63778499"
                           y3="0.61458"
                           yFract="0.13702643"
                           z3="5.51277"
                           zFract="0.24836048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94046"
                           xFract="0.63759206"
                           y3="2.85914"
                           yFract="0.63747235"
                           z3="5.67422"
                           zFract="0.24850631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23109"
                           xFract="0.287931"
                           y3="1.2912"
                           yFract="0.28788527"
                           z3="7.54455"
                           zFract="0.34712816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51875"
                           xFract="0.28766945"
                           y3="3.53502"
                           yFract="0.7881662"
                           z3="7.70689"
                           zFract="0.34731944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81778"
                           xFract="0.78815662"
                           y3="1.28991"
                           yFract="0.28759766"
                           z3="7.70375"
                           zFract="0.3471726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.78793868"
                           y3="3.53379"
                           yFract="0.78789196"
                           z3="7.86358"
                           zFract="0.34724469"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44471"
                           xFract="0.45515646"
                           y3="1.89809"
                           yFract="0.42319715"
                           z3="11.10532"
                           zFract="0.51050152"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00772"
                           xFract="0.55649596"
                           y3="1.96568"
                           yFract="0.43826698"
                           z3="11.57537"
                           zFract="0.53092673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06519"
                           xFract="0.13760559"
                           y3="0.61521"
                           yFract="0.1371669"
                           z3="5.35472"
                           zFract="0.24837177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35431"
                           xFract="0.13763186"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.5144"
                           zFract="0.2484335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65181"
                           xFract="0.63767553"
                           y3="0.6152"
                           yFract="0.13716467"
                           z3="5.51304"
                           zFract="0.24837278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94029"
                           xFract="0.63755586"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.67392"
                           zFract="0.24849261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2310"
                           xFract="0.28791471"
                           y3="1.29119"
                           yFract="0.28788304"
                           z3="7.54488"
                           zFract="0.34714399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51869"
                           xFract="0.28767229"
                           y3="3.53489"
                           yFract="0.78813722"
                           z3="7.70698"
                           zFract="0.34732407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81753"
                           xFract="0.78805165"
                           y3="1.29042"
                           yFract="0.28771137"
                           z3="7.7042"
                           zFract="0.34719369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10529"
                           xFract="0.78785053"
                           y3="3.53387"
                           yFract="0.7879098"
                           z3="7.8640"
                           zFract="0.34726554"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44478"
                           xFract="0.45519665"
                           y3="1.89785"
                           yFract="0.42314364"
                           z3="11.10598"
                           zFract="0.51053284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00601"
                           xFract="0.55622201"
                           y3="1.96517"
                           yFract="0.43815327"
                           z3="11.57838"
                           zFract="0.53107443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06463"
                           xFract="0.1374318"
                           y3="0.6158"
                           yFract="0.13729844"
                           z3="5.35603"
                           zFract="0.24843416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35427"
                           xFract="0.13762413"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.51495"
                           zFract="0.24845955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65138"
                           xFract="0.63745579"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.51358"
                           zFract="0.24839743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93996"
                           xFract="0.6374854"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.67333"
                           zFract="0.24846564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23084"
                           xFract="0.28788711"
                           y3="1.29116"
                           yFract="0.28787636"
                           z3="7.54556"
                           zFract="0.34717657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51857"
                           xFract="0.28767686"
                           y3="3.53464"
                           yFract="0.78808148"
                           z3="7.70717"
                           zFract="0.34733379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81703"
                           xFract="0.7878417"
                           y3="1.29144"
                           yFract="0.28793878"
                           z3="7.70512"
                           zFract="0.34723681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10447"
                           xFract="0.78767423"
                           y3="3.53403"
                           yFract="0.78794547"
                           z3="7.86482"
                           zFract="0.3473063"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44492"
                           xFract="0.45527813"
                           y3="1.89736"
                           yFract="0.42303439"
                           z3="11.10732"
                           zFract="0.51059643"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.0026"
                           xFract="0.55567493"
                           y3="1.96416"
                           yFract="0.43792808"
                           z3="11.58439"
                           zFract="0.53136933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06352"
                           xFract="0.13708504"
                           y3="0.61699"
                           yFract="0.13756377"
                           z3="5.35863"
                           zFract="0.24855797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3542"
                           xFract="0.13761171"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.51605"
                           zFract="0.24851163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65054"
                           xFract="0.63702018"
                           y3="0.61889"
                           yFract="0.13798739"
                           z3="5.51465"
                           zFract="0.2484462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93929"
                           xFract="0.63734365"
                           y3="2.85934"
                           yFract="0.63751694"
                           z3="5.67213"
                           zFract="0.24841081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23052"
                           xFract="0.2878319"
                           y3="1.2911"
                           yFract="0.28786298"
                           z3="7.54691"
                           zFract="0.34724124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51833"
                           xFract="0.28768599"
                           y3="3.53414"
                           yFract="0.78797"
                           z3="7.70755"
                           zFract="0.34735324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81604"
                           xFract="0.78742485"
                           y3="1.29347"
                           yFract="0.28839139"
                           z3="7.70694"
                           zFract="0.34732209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10283"
                           xFract="0.78732052"
                           y3="3.53436"
                           yFract="0.78801905"
                           z3="7.86647"
                           zFract="0.34738828"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44519"
                           xFract="0.45543917"
                           y3="1.89638"
                           yFract="0.42281589"
                           z3="11.10998"
                           zFract="0.51072271"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99578"
                           xFract="0.55458188"
                           y3="1.96213"
                           yFract="0.43747547"
                           z3="11.59642"
                           zFract="0.53195961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06414"
                           xFract="0.13727821"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.35718"
                           zFract="0.24848891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35424"
                           xFract="0.13761833"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.51544"
                           zFract="0.24848274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65101"
                           xFract="0.6372632"
                           y3="0.61752"
                           yFract="0.13768193"
                           z3="5.51405"
                           zFract="0.24841884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93966"
                           xFract="0.63742184"
                           y3="2.85928"
                           yFract="0.63750357"
                           z3="5.6728"
                           zFract="0.24844144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2307"
                           xFract="0.28786337"
                           y3="1.29113"
                           yFract="0.28786967"
                           z3="7.54615"
                           zFract="0.34720484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51846"
                           xFract="0.28768003"
                           y3="3.53442"
                           yFract="0.78803243"
                           z3="7.70734"
                           zFract="0.34734249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81659"
                           xFract="0.78765668"
                           y3="1.29234"
                           yFract="0.28813945"
                           z3="7.70592"
                           zFract="0.34727429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10374"
                           xFract="0.78751644"
                           y3="3.53418"
                           yFract="0.78797892"
                           z3="7.86555"
                           zFract="0.34734258"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44504"
                           xFract="0.4553502"
                           y3="1.89692"
                           yFract="0.42293629"
                           z3="11.1085"
                           zFract="0.51065246"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99958"
                           xFract="0.55519103"
                           y3="1.96326"
                           yFract="0.43772742"
                           z3="11.58972"
                           zFract="0.53163085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06402"
                           xFract="0.13723835"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.35743"
                           zFract="0.2485008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35415"
                           xFract="0.13759649"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.51556"
                           zFract="0.24848859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65092"
                           xFract="0.63722137"
                           y3="0.61774"
                           yFract="0.13773099"
                           z3="5.51424"
                           zFract="0.24842769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9396"
                           xFract="0.6374058"
                           y3="2.85932"
                           yFract="0.63751249"
                           z3="5.67271"
                           zFract="0.2484373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23062"
                           xFract="0.28784457"
                           y3="1.29116"
                           yFract="0.28787636"
                           z3="7.54638"
                           zFract="0.34721587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5184"
                           xFract="0.28767398"
                           y3="3.53437"
                           yFract="0.78802128"
                           z3="7.70737"
                           zFract="0.34734417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81649"
                           xFract="0.78761736"
                           y3="1.29252"
                           yFract="0.28817958"
                           z3="7.70616"
                           zFract="0.3472856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10364"
                           xFract="0.78749267"
                           y3="3.53422"
                           yFract="0.78798784"
                           z3="7.86573"
                           zFract="0.34735128"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44536"
                           xFract="0.45542206"
                           y3="1.89683"
                           yFract="0.42291622"
                           z3="11.10904"
                           zFract="0.51067714"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99843"
                           xFract="0.55500202"
                           y3="1.96296"
                           yFract="0.43766053"
                           z3="11.59098"
                           zFract="0.53169408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06392"
                           xFract="0.13720458"
                           y3="0.61661"
                           yFract="0.13747904"
                           z3="5.35764"
                           zFract="0.24851077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35407"
                           xFract="0.13757769"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.51566"
                           zFract="0.24849348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65085"
                           xFract="0.63718784"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.5144"
                           zFract="0.24843514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93954"
                           xFract="0.63739087"
                           y3="2.85935"
                           yFract="0.63751917"
                           z3="5.67263"
                           zFract="0.24843365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23055"
                           xFract="0.28782882"
                           y3="1.29118"
                           yFract="0.28788081"
                           z3="7.54656"
                           zFract="0.34722452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51834"
                           xFract="0.28766571"
                           y3="3.53434"
                           yFract="0.78801459"
                           z3="7.70739"
                           zFract="0.34734533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81641"
                           xFract="0.78758523"
                           y3="1.29267"
                           yFract="0.28821302"
                           z3="7.70636"
                           zFract="0.34729501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10356"
                           xFract="0.78747276"
                           y3="3.53426"
                           yFract="0.78799675"
                           z3="7.86588"
                           zFract="0.34735852"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44561"
                           xFract="0.45547817"
                           y3="1.89676"
                           yFract="0.42290061"
                           z3="11.10949"
                           zFract="0.51069776"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99749"
                           xFract="0.55484806"
                           y3="1.96271"
                           yFract="0.43760479"
                           z3="11.59201"
                           zFract="0.53174578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0639"
                           xFract="0.13719627"
                           y3="0.61665"
                           yFract="0.13748796"
                           z3="5.35764"
                           zFract="0.24851076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35394"
                           xFract="0.13754367"
                           y3="2.85913"
                           yFract="0.63747012"
                           z3="5.51568"
                           zFract="0.24849467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65084"
                           xFract="0.63719146"
                           y3="0.61787"
                           yFract="0.13775997"
                           z3="5.51451"
                           zFract="0.24844043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93953"
                           xFract="0.63738338"
                           y3="2.8594"
                           yFract="0.63753032"
                           z3="5.67269"
                           zFract="0.24843642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23047"
                           xFract="0.28780891"
                           y3="1.29122"
                           yFract="0.28788973"
                           z3="7.54669"
                           zFract="0.34723081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51827"
                           xFract="0.28764996"
                           y3="3.53436"
                           yFract="0.78801905"
                           z3="7.70739"
                           zFract="0.3473455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8164"
                           xFract="0.78758774"
                           y3="1.29263"
                           yFract="0.28820411"
                           z3="7.70644"
                           zFract="0.34729887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10365"
                           xFract="0.78748794"
                           y3="3.53428"
                           yFract="0.78800121"
                           z3="7.86591"
                           zFract="0.34735964"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44564"
                           xFract="0.45548841"
                           y3="1.89672"
                           yFract="0.4228917"
                           z3="11.10958"
                           zFract="0.51070198"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99715"
                           xFract="0.55479454"
                           y3="1.9626"
                           yFract="0.43758027"
                           z3="11.59253"
                           zFract="0.53177146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06384"
                           xFract="0.13716801"
                           y3="0.6168"
                           yFract="0.1375214"
                           z3="5.35762"
                           zFract="0.24850974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35355"
                           xFract="0.13744273"
                           y3="2.85936"
                           yFract="0.6375214"
                           z3="5.51575"
                           zFract="0.24849871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65082"
                           xFract="0.63720426"
                           y3="0.61772"
                           yFract="0.13772653"
                           z3="5.51484"
                           zFract="0.2484563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93949"
                           xFract="0.63735899"
                           y3="2.85955"
                           yFract="0.63756377"
                           z3="5.67288"
                           zFract="0.24844525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23023"
                           xFract="0.28774696"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.5471"
                           zFract="0.3472506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51806"
                           xFract="0.28760269"
                           y3="3.53442"
                           yFract="0.78803243"
                           z3="7.70737"
                           zFract="0.34734506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81639"
                           xFract="0.78759691"
                           y3="1.29253"
                           yFract="0.28818181"
                           z3="7.70671"
                           zFract="0.3473118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10392"
                           xFract="0.78753125"
                           y3="3.53436"
                           yFract="0.78801905"
                           z3="7.8660"
                           zFract="0.34736297"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44572"
                           xFract="0.45551721"
                           y3="1.8966"
                           yFract="0.42286494"
                           z3="11.10984"
                           zFract="0.51071421"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99614"
                           xFract="0.55463593"
                           y3="1.96227"
                           yFract="0.43750669"
                           z3="11.59408"
                           zFract="0.53184801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06373"
                           xFract="0.13711454"
                           y3="0.61709"
                           yFract="0.13758606"
                           z3="5.35759"
                           zFract="0.24850816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35277"
                           xFract="0.13724085"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.51589"
                           zFract="0.24850679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65076"
                           xFract="0.63722487"
                           y3="0.61743"
                           yFract="0.13766187"
                           z3="5.5155"
                           zFract="0.24848808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93942"
                           xFract="0.63731103"
                           y3="2.85986"
                           yFract="0.63763288"
                           z3="5.67326"
                           zFract="0.24846285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22976"
                           xFract="0.28762611"
                           y3="1.29163"
                           yFract="0.28798115"
                           z3="7.54791"
                           zFract="0.3472897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51765"
                           xFract="0.2875101"
                           y3="3.53454"
                           yFract="0.78805918"
                           z3="7.70734"
                           zFract="0.34734463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81636"
                           xFract="0.78761333"
                           y3="1.29233"
                           yFract="0.28813722"
                           z3="7.70723"
                           zFract="0.34733674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10444"
                           xFract="0.78761512"
                           y3="3.53451"
                           yFract="0.78805249"
                           z3="7.86618"
                           zFract="0.34736971"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.44589"
                           xFract="0.45557784"
                           y3="1.89635"
                           yFract="0.4228092"
                           z3="11.11036"
                           zFract="0.51073865"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.99412"
                           xFract="0.55431871"
                           y3="1.96161"
                           yFract="0.43735954"
                           z3="11.59718"
                           zFract="0.5320011"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16">
                     <atomArray count="2 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">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="18">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="18">-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="18">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">-29.09087463</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.08294899</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.08823275</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5762</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1890174E-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="1.06373"
                        xFract="0.13711454"
                        y3="0.61709"
                        yFract="0.13758606"
                        z3="5.35759"
                        zFract="0.24850816"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35277"
                        xFract="0.13724085"
                        y3="2.85982"
                        yFract="0.63762397"
                        z3="5.51589"
                        zFract="0.24850679"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65076"
                        xFract="0.63722487"
                        y3="0.61743"
                        yFract="0.13766187"
                        z3="5.5155"
                        zFract="0.24848808"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93942"
                        xFract="0.63731103"
                        y3="2.85986"
                        yFract="0.63763288"
                        z3="5.67326"
                        zFract="0.24846285"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22976"
                        xFract="0.28762611"
                        y3="1.29163"
                        yFract="0.28798115"
                        z3="7.54791"
                        zFract="0.3472897"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51765"
                        xFract="0.2875101"
                        y3="3.53454"
                        yFract="0.78805918"
                        z3="7.70734"
                        zFract="0.34734463"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81636"
                        xFract="0.78761333"
                        y3="1.29233"
                        yFract="0.28813722"
                        z3="7.70723"
                        zFract="0.34733674"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10444"
                        xFract="0.78761512"
                        y3="3.53451"
                        yFract="0.78805249"
                        z3="7.86618"
                        zFract="0.34736971"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.44589"
                        xFract="0.45557784"
                        y3="1.89635"
                        yFract="0.4228092"
                        z3="11.11036"
                        zFract="0.51073865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.99412"
                        xFract="0.55431871"
                        y3="1.96161"
                        yFract="0.43735954"
                        z3="11.59718"
                        zFract="0.5320011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="H2Cu16">
                  <atomArray count="2 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
