<?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">2025-08-26T14:49:53.000</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="1.06336495"
                        xFract="0.1378693"
                        y3="0.60965868"
                        yFract="0.13592918"
                        z3="5.36971748"
                        zFract="0.24909343"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35185262"
                        xFract="0.13783838"
                        y3="2.85284292"
                        yFract="0.63606836"
                        z3="5.52778845"
                        zFract="0.2490821"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64942982"
                        xFract="0.63779047"
                        y3="0.61002184"
                        yFract="0.13601015"
                        z3="5.52792644"
                        zFract="0.24909019"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93823428"
                        xFract="0.63787231"
                        y3="2.85274223"
                        yFract="0.63604591"
                        z3="5.68591277"
                        zFract="0.24907473"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22246886"
                        xFract="0.28753196"
                        y3="1.27978585"
                        yFract="0.28534038"
                        z3="7.65928126"
                        zFract="0.35258163"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51068321"
                        xFract="0.28750894"
                        y3="3.52242317"
                        yFract="0.78535762"
                        z3="7.81751677"
                        zFract="0.35257976"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80859269"
                        xFract="0.78751189"
                        y3="1.27972256"
                        yFract="0.28532627"
                        z3="7.81801743"
                        zFract="0.35260379"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09672415"
                        xFract="0.78750093"
                        y3="3.52210701"
                        yFract="0.78528713"
                        z3="7.97541324"
                        zFract="0.35256299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.46348275"
                        xFract="0.44770753"
                        y3="1.99783813"
                        yFract="0.44543694"
                        z3="8.59237138"
                        zFract="0.39179626"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.04972011"
                        xFract="0.94763958"
                        y3="1.99840357"
                        yFract="0.44556301"
                        z3="8.75125533"
                        zFract="0.39182401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.35513204"
                        xFract="0.56285551"
                        y3="4.25389596"
                        yFract="0.94844641"
                        z3="10.01110994"
                        zFract="0.44946296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75236714"
                        xFract="0.44784668"
                        y3="4.24018163"
                        yFract="0.94538867"
                        z3="9.95125131"
                        zFract="0.44840284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 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="1.06336493"
                        xFract="0.1378693"
                        y3="0.60965867"
                        yFract="0.13592918"
                        z3="5.36971754"
                        zFract="0.24909343"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35185262"
                        xFract="0.13783838"
                        y3="2.85284293"
                        yFract="0.63606836"
                        z3="5.52778851"
                        zFract="0.2490821"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64942982"
                        xFract="0.63779047"
                        y3="0.61002186"
                        yFract="0.13601015"
                        z3="5.52792633"
                        zFract="0.24909018"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93823429"
                        xFract="0.63787231"
                        y3="2.85274223"
                        yFract="0.63604591"
                        z3="5.68591286"
                        zFract="0.24907473"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22246889"
                        xFract="0.28753197"
                        y3="1.27978586"
                        yFract="0.28534038"
                        z3="7.65928116"
                        zFract="0.35258163"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51068323"
                        xFract="0.28750894"
                        y3="3.52242318"
                        yFract="0.78535762"
                        z3="7.81751675"
                        zFract="0.35257976"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8085927"
                        xFract="0.78751189"
                        y3="1.27972256"
                        yFract="0.28532627"
                        z3="7.81801748"
                        zFract="0.35260379"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09672416"
                        xFract="0.78750093"
                        y3="3.52210699"
                        yFract="0.78528713"
                        z3="7.9754132"
                        zFract="0.35256299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.46348275"
                        xFract="0.44770753"
                        y3="1.99783813"
                        yFract="0.44543694"
                        z3="8.59237131"
                        zFract="0.39179626"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.0497201"
                        xFract="0.94763958"
                        y3="1.99840356"
                        yFract="0.44556301"
                        z3="8.75125535"
                        zFract="0.39182401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.35513204"
                        xFract="0.56285551"
                        y3="4.25389597"
                        yFract="0.94844641"
                        z3="10.01110998"
                        zFract="0.44946296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75236713"
                        xFract="0.44784668"
                        y3="4.24018162"
                        yFract="0.94538867"
                        z3="9.95125122"
                        zFract="0.44840284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 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">180.0000</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06336"
                           xFract="0.1378682"
                           y3="0.60966"
                           yFract="0.13592947"
                           z3="5.36972"
                           zFract="0.24909356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35185"
                           xFract="0.1378382"
                           y3="2.85284"
                           yFract="0.63606771"
                           z3="5.52779"
                           zFract="0.24908219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64943"
                           xFract="0.63779071"
                           y3="0.61002"
                           yFract="0.13600974"
                           z3="5.52793"
                           zFract="0.24909036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93823"
                           xFract="0.63787173"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.68591"
                           zFract="0.24907462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22247"
                           xFract="0.28753172"
                           y3="1.27979"
                           yFract="0.28534131"
                           z3="7.65928"
                           zFract="0.35258156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51068"
                           xFract="0.28750867"
                           y3="3.52242"
                           yFract="0.78535691"
                           z3="7.81752"
                           zFract="0.35257993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80859"
                           xFract="0.78751165"
                           y3="1.27972"
                           yFract="0.2853257"
                           z3="7.81802"
                           zFract="0.35260392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09672"
                           xFract="0.7874998"
                           y3="3.52211"
                           yFract="0.7852878"
                           z3="7.97541"
                           zFract="0.35256284"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46348"
                           xFract="0.44770679"
                           y3="1.99784"
                           yFract="0.44543736"
                           z3="8.59237"
                           zFract="0.3917962"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04972"
                           xFract="0.94763995"
                           y3="1.9984"
                           yFract="0.44556221"
                           z3="8.75126"
                           zFract="0.39182424"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35513"
                           xFract="0.56285467"
                           y3="4.2539"
                           yFract="0.94844731"
                           z3="10.01111"
                           zFract="0.44946296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75237"
                           xFract="0.44784741"
                           y3="4.24018"
                           yFract="0.94538831"
                           z3="9.95125"
                           zFract="0.44840277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06328"
                           xFract="0.13795047"
                           y3="0.60878"
                           yFract="0.13573327"
                           z3="5.37281"
                           zFract="0.24924095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35179"
                           xFract="0.13773553"
                           y3="2.85366"
                           yFract="0.63625054"
                           z3="5.52703"
                           zFract="0.24904516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64922"
                           xFract="0.63785118"
                           y3="0.60911"
                           yFract="0.13580685"
                           z3="5.53112"
                           zFract="0.24924289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93825"
                           xFract="0.6377823"
                           y3="2.85358"
                           yFract="0.6362327"
                           z3="5.6854"
                           zFract="0.24904911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22193"
                           xFract="0.28740289"
                           y3="1.28001"
                           yFract="0.28539036"
                           z3="7.65576"
                           zFract="0.35241678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50922"
                           xFract="0.28705871"
                           y3="3.52393"
                           yFract="0.78569358"
                           z3="7.81165"
                           zFract="0.35230485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80927"
                           xFract="0.78782193"
                           y3="1.27811"
                           yFract="0.28496673"
                           z3="7.81561"
                           zFract="0.35249102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09849"
                           xFract="0.78767873"
                           y3="3.52358"
                           yFract="0.78561555"
                           z3="7.96909"
                           zFract="0.3522573"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46391"
                           xFract="0.44777326"
                           y3="1.99799"
                           yFract="0.4454708"
                           z3="8.59432"
                           zFract="0.39188665"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04963"
                           xFract="0.94774472"
                           y3="1.9973"
                           yFract="0.44531696"
                           z3="8.75317"
                           zFract="0.39191639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4293"
                           xFract="0.57701618"
                           y3="4.2555"
                           yFract="0.94880405"
                           z3="10.02273"
                           zFract="0.44979415"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67767"
                           xFract="0.43364896"
                           y3="4.23799"
                           yFract="0.94490002"
                           z3="9.94763"
                           zFract="0.4484513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06329"
                           xFract="0.13794573"
                           y3="0.60884"
                           yFract="0.13574665"
                           z3="5.37259"
                           zFract="0.24923045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3518"
                           xFract="0.13774412"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.52709"
                           zFract="0.24904806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64923"
                           xFract="0.63784645"
                           y3="0.60917"
                           yFract="0.13582022"
                           z3="5.53089"
                           zFract="0.24923192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93825"
                           xFract="0.63778897"
                           y3="2.85352"
                           yFract="0.63621932"
                           z3="5.68544"
                           zFract="0.24905109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22197"
                           xFract="0.28741284"
                           y3="1.27999"
                           yFract="0.2853859"
                           z3="7.65601"
                           zFract="0.35242849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50933"
                           xFract="0.28709219"
                           y3="3.52382"
                           yFract="0.78566906"
                           z3="7.81207"
                           zFract="0.35232452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80923"
                           xFract="0.78780087"
                           y3="1.27823"
                           yFract="0.28499349"
                           z3="7.81578"
                           zFract="0.35249895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09837"
                           xFract="0.78766774"
                           y3="3.52347"
                           yFract="0.78559102"
                           z3="7.96955"
                           zFract="0.35227952"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46388"
                           xFract="0.44776857"
                           y3="1.99798"
                           yFract="0.44546857"
                           z3="8.59418"
                           zFract="0.39188015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04964"
                           xFract="0.94773777"
                           y3="1.99738"
                           yFract="0.4453348"
                           z3="8.75303"
                           zFract="0.39190963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42398"
                           xFract="0.57599989"
                           y3="4.25539"
                           yFract="0.94877952"
                           z3="10.0219"
                           zFract="0.44977055"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68302"
                           xFract="0.4346655"
                           y3="4.23815"
                           yFract="0.9449357"
                           z3="9.94789"
                           zFract="0.44844785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06329"
                           xFract="0.13794573"
                           y3="0.60884"
                           yFract="0.13574665"
                           z3="5.37262"
                           zFract="0.24923187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3518"
                           xFract="0.13774301"
                           y3="2.85361"
                           yFract="0.63623939"
                           z3="5.52708"
                           zFract="0.24904757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64923"
                           xFract="0.63784756"
                           y3="0.60916"
                           yFract="0.13581799"
                           z3="5.53092"
                           zFract="0.24923335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93825"
                           xFract="0.63778786"
                           y3="2.85353"
                           yFract="0.63622155"
                           z3="5.68543"
                           zFract="0.24905061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22197"
                           xFract="0.28741173"
                           y3="1.2800"
                           yFract="0.28538813"
                           z3="7.65598"
                           zFract="0.35242706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50931"
                           xFract="0.28708721"
                           y3="3.52383"
                           yFract="0.78567129"
                           z3="7.81202"
                           zFract="0.3523222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80923"
                           xFract="0.78780309"
                           y3="1.27821"
                           yFract="0.28498903"
                           z3="7.81576"
                           zFract="0.35249804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09838"
                           xFract="0.78766857"
                           y3="3.52348"
                           yFract="0.78559325"
                           z3="7.96949"
                           zFract="0.35227664"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46388"
                           xFract="0.44776857"
                           y3="1.99798"
                           yFract="0.44546857"
                           z3="8.5942"
                           zFract="0.3918811"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04964"
                           xFract="0.94773888"
                           y3="1.99737"
                           yFract="0.44533257"
                           z3="8.75305"
                           zFract="0.39191059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42465"
                           xFract="0.57612831"
                           y3="4.2554"
                           yFract="0.94878175"
                           z3="10.02201"
                           zFract="0.44977379"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68235"
                           xFract="0.43453819"
                           y3="4.23813"
                           yFract="0.94493124"
                           z3="9.94786"
                           zFract="0.4484484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06321"
                           xFract="0.13802134"
                           y3="0.60802"
                           yFract="0.13556382"
                           z3="5.37546"
                           zFract="0.24936737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35173"
                           xFract="0.13764618"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.52627"
                           zFract="0.24900833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64903"
                           xFract="0.63790218"
                           y3="0.60832"
                           yFract="0.13563071"
                           z3="5.53387"
                           zFract="0.24937442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93827"
                           xFract="0.63770732"
                           y3="2.85429"
                           yFract="0.636391"
                           z3="5.68488"
                           zFract="0.24902335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22148"
                           xFract="0.28730145"
                           y3="1.28014"
                           yFract="0.28541934"
                           z3="7.6531"
                           zFract="0.35229245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50804"
                           xFract="0.28670619"
                           y3="3.52505"
                           yFract="0.7859433"
                           z3="7.8066"
                           zFract="0.35206828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80986"
                           xFract="0.78807371"
                           y3="1.27687"
                           yFract="0.28469026"
                           z3="7.8135"
                           zFract="0.3523919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09979"
                           xFract="0.78778789"
                           y3="3.52486"
                           yFract="0.78590093"
                           z3="7.96404"
                           zFract="0.3520133"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46437"
                           xFract="0.44782776"
                           y3="1.9983"
                           yFract="0.44553992"
                           z3="8.59586"
                           zFract="0.39195742"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04957"
                           xFract="0.94783863"
                           y3="1.99635"
                           yFract="0.44510515"
                           z3="8.75471"
                           zFract="0.39199076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4243"
                           xFract="0.57607842"
                           y3="4.25524"
                           yFract="0.94874608"
                           z3="10.02568"
                           zFract="0.4499481"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68229"
                           xFract="0.43457768"
                           y3="4.23767"
                           yFract="0.94482868"
                           z3="9.95107"
                           zFract="0.44860069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06299"
                           xFract="0.13825091"
                           y3="0.60557"
                           yFract="0.13501757"
                           z3="5.38398"
                           zFract="0.24977381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35153"
                           xFract="0.13735763"
                           y3="2.85661"
                           yFract="0.63690827"
                           z3="5.52384"
                           zFract="0.24889057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.63806331"
                           y3="0.60579"
                           yFract="0.13506662"
                           z3="5.54273"
                           zFract="0.24979818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93831"
                           xFract="0.63745961"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.68323"
                           zFract="0.24894159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22002"
                           xFract="0.28697143"
                           y3="1.28057"
                           yFract="0.28551521"
                           z3="7.64447"
                           zFract="0.35188904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5042"
                           xFract="0.28555954"
                           y3="3.52869"
                           yFract="0.78675487"
                           z3="7.79035"
                           zFract="0.3513071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81176"
                           xFract="0.78888973"
                           y3="1.27283"
                           yFract="0.28378951"
                           z3="7.80671"
                           zFract="0.35207302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10402"
                           xFract="0.78814588"
                           y3="3.5290"
                           yFract="0.78682399"
                           z3="7.94768"
                           zFract="0.35122281"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46585"
                           xFract="0.44800727"
                           y3="1.99926"
                           yFract="0.44575396"
                           z3="8.60084"
                           zFract="0.39218635"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04936"
                           xFract="0.94814011"
                           y3="1.99327"
                           yFract="0.44441843"
                           z3="8.7597"
                           zFract="0.39223179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42325"
                           xFract="0.57593095"
                           y3="4.25474"
                           yFract="0.9486346"
                           z3="10.0367"
                           zFract="0.45047156"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68209"
                           xFract="0.43469228"
                           y3="4.23629"
                           yFract="0.94452099"
                           z3="9.9607"
                           zFract="0.44905763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06254"
                           xFract="0.13870701"
                           y3="0.60068"
                           yFract="0.1339273"
                           z3="5.40101"
                           zFract="0.25058624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35112"
                           xFract="0.13677969"
                           y3="2.8611"
                           yFract="0.63790935"
                           z3="5.51898"
                           zFract="0.24865511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64718"
                           xFract="0.63838638"
                           y3="0.60074"
                           yFract="0.13394067"
                           z3="5.56044"
                           zFract="0.25064518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9384"
                           xFract="0.63696723"
                           y3="2.86118"
                           yFract="0.63792719"
                           z3="5.67992"
                           zFract="0.2487776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21709"
                           xFract="0.28631058"
                           y3="1.28142"
                           yFract="0.28570473"
                           z3="7.62721"
                           zFract="0.35108227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49653"
                           xFract="0.28326706"
                           y3="3.53598"
                           yFract="0.78838024"
                           z3="7.75784"
                           zFract="0.34978422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.79052094"
                           y3="1.26474"
                           yFract="0.28198577"
                           z3="7.79314"
                           zFract="0.35143578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11248"
                           xFract="0.78886185"
                           y3="3.53728"
                           yFract="0.78867009"
                           z3="7.91498"
                           zFract="0.34964278"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4688"
                           xFract="0.44836324"
                           y3="2.00119"
                           yFract="0.44618427"
                           z3="8.6108"
                           zFract="0.39264422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04895"
                           xFract="0.94874276"
                           y3="1.98713"
                           yFract="0.44304946"
                           z3="8.76969"
                           zFract="0.39271425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42115"
                           xFract="0.57563491"
                           y3="4.25375"
                           yFract="0.94841387"
                           z3="10.05874"
                           zFract="0.45151845"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68169"
                           xFract="0.43491926"
                           y3="4.23355"
                           yFract="0.94391008"
                           z3="9.97997"
                           zFract="0.44997193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06163"
                           xFract="0.13961838"
                           y3="0.59089"
                           yFract="0.13174452"
                           z3="5.43509"
                           zFract="0.25221207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35031"
                           xFract="0.13562465"
                           y3="2.87009"
                           yFract="0.63991376"
                           z3="5.50927"
                           zFract="0.24818461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64472"
                           xFract="0.63903363"
                           y3="0.59063"
                           yFract="0.13168655"
                           z3="5.59585"
                           zFract="0.25233873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63598441"
                           y3="2.87036"
                           yFract="0.63997396"
                           z3="5.6733"
                           zFract="0.24844959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21124"
                           xFract="0.28498858"
                           y3="1.28314"
                           yFract="0.28608822"
                           z3="7.59267"
                           zFract="0.34946774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4812"
                           xFract="0.27868404"
                           y3="3.55056"
                           yFract="0.79163099"
                           z3="7.69282"
                           zFract="0.34673844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82313"
                           xFract="0.79378225"
                           y3="1.24857"
                           yFract="0.27838051"
                           z3="7.76599"
                           zFract="0.3501608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12939"
                           xFract="0.79029296"
                           y3="3.55383"
                           yFract="0.79236007"
                           z3="7.84956"
                           zFract="0.34648182"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47469"
                           xFract="0.44907325"
                           y3="2.00505"
                           yFract="0.4470449"
                           z3="8.63071"
                           zFract="0.39355953"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04812"
                           xFract="0.94994836"
                           y3="1.97483"
                           yFract="0.44030706"
                           z3="8.78965"
                           zFract="0.39367829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41694"
                           xFract="0.5750409"
                           y3="4.25177"
                           yFract="0.94797241"
                           z3="10.10282"
                           zFract="0.45361225"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68089"
                           xFract="0.43537544"
                           y3="4.22805"
                           yFract="0.94268381"
                           z3="10.0185"
                           zFract="0.4518001"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06213"
                           xFract="0.13912197"
                           y3="0.59623"
                           yFract="0.13293513"
                           z3="5.4165"
                           zFract="0.2513252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35076"
                           xFract="0.13625696"
                           y3="2.86518"
                           yFract="0.63881903"
                           z3="5.51457"
                           zFract="0.2484414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64607"
                           xFract="0.63868156"
                           y3="0.59615"
                           yFract="0.13291729"
                           z3="5.57653"
                           zFract="0.25141469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93849"
                           xFract="0.6365215"
                           y3="2.86535"
                           yFract="0.63885693"
                           z3="5.67691"
                           zFract="0.24862846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21443"
                           xFract="0.28570969"
                           y3="1.2822"
                           yFract="0.28587864"
                           z3="7.61151"
                           zFract="0.3503484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48957"
                           xFract="0.28118515"
                           y3="3.54261"
                           yFract="0.78985847"
                           z3="7.72829"
                           zFract="0.34839996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81899"
                           xFract="0.79200119"
                           y3="1.2574"
                           yFract="0.28034924"
                           z3="7.7808"
                           zFract="0.35085628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12016"
                           xFract="0.78951143"
                           y3="3.5448"
                           yFract="0.79034675"
                           z3="7.88525"
                           zFract="0.34820631"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47148"
                           xFract="0.44868589"
                           y3="2.00295"
                           yFract="0.44657668"
                           z3="8.61985"
                           zFract="0.39306025"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04857"
                           xFract="0.94929014"
                           y3="1.98154"
                           yFract="0.44180312"
                           z3="8.77876"
                           zFract="0.39315233"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41924"
                           xFract="0.57536561"
                           y3="4.25285"
                           yFract="0.9482132"
                           z3="10.07877"
                           zFract="0.45246987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68132"
                           xFract="0.43512538"
                           y3="4.23105"
                           yFract="0.94335269"
                           z3="9.99748"
                           zFract="0.45080276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06227"
                           xFract="0.13898133"
                           y3="0.59774"
                           yFract="0.1332718"
                           z3="5.41714"
                           zFract="0.25135245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35114"
                           xFract="0.1364737"
                           y3="2.86389"
                           yFract="0.63853141"
                           z3="5.50495"
                           zFract="0.24798888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.63841933"
                           y3="0.59825"
                           yFract="0.13338551"
                           z3="5.57821"
                           zFract="0.25149083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93837"
                           xFract="0.63663602"
                           y3="2.86411"
                           yFract="0.63858046"
                           z3="5.67031"
                           zFract="0.24831969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21584"
                           xFract="0.2850738"
                           y3="1.29038"
                           yFract="0.28770245"
                           z3="7.6104"
                           zFract="0.35027833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49064"
                           xFract="0.28235492"
                           y3="3.53394"
                           yFract="0.78792541"
                           z3="7.71317"
                           zFract="0.34769845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81766"
                           xFract="0.79075894"
                           y3="1.26627"
                           yFract="0.28232689"
                           z3="7.78153"
                           zFract="0.35087973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11938"
                           xFract="0.79010697"
                           y3="3.53808"
                           yFract="0.78884846"
                           z3="7.86909"
                           zFract="0.34745784"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4739"
                           xFract="0.44882056"
                           y3="2.00595"
                           yFract="0.44724556"
                           z3="8.6163"
                           zFract="0.39288088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04843"
                           xFract="0.94954406"
                           y3="1.97901"
                           yFract="0.44123903"
                           z3="8.77729"
                           zFract="0.39308765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41415"
                           xFract="0.57451928"
                           y3="4.25161"
                           yFract="0.94793673"
                           z3="10.09757"
                           zFract="0.45337304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68381"
                           xFract="0.4358811"
                           y3="4.22858"
                           yFract="0.94280198"
                           z3="10.0150"
                           zFract="0.45162576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0627"
                           xFract="0.13856246"
                           y3="0.60226"
                           yFract="0.13427957"
                           z3="5.41908"
                           zFract="0.25143513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.13712999"
                           y3="2.8600"
                           yFract="0.6376641"
                           z3="5.47609"
                           zFract="0.2466313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64549"
                           xFract="0.63763317"
                           y3="0.60458"
                           yFract="0.13479684"
                           z3="5.58326"
                           zFract="0.2517196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93802"
                           xFract="0.63698262"
                           y3="2.86038"
                           yFract="0.63774882"
                           z3="5.65051"
                           zFract="0.24739337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22007"
                           xFract="0.28316833"
                           y3="1.3149"
                           yFract="0.29316941"
                           z3="7.60705"
                           zFract="0.35006722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49386"
                           xFract="0.28586617"
                           y3="3.50793"
                           yFract="0.78212623"
                           z3="7.66782"
                           zFract="0.34559437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81365"
                           xFract="0.7870261"
                           y3="1.2929"
                           yFract="0.28826431"
                           z3="7.7837"
                           zFract="0.35094914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11705"
                           xFract="0.79189442"
                           y3="3.51793"
                           yFract="0.78435583"
                           z3="7.82059"
                           zFract="0.34521146"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48117"
                           xFract="0.4492254"
                           y3="2.01496"
                           yFract="0.44925442"
                           z3="8.60568"
                           zFract="0.39234412"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0480"
                           xFract="0.95030389"
                           y3="1.97142"
                           yFract="0.43954677"
                           z3="8.7729"
                           zFract="0.39289458"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.39891"
                           xFract="0.5719861"
                           y3="4.24789"
                           yFract="0.94710732"
                           z3="10.15395"
                           zFract="0.45608152"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69128"
                           xFract="0.43814935"
                           y3="4.22116"
                           yFract="0.94114762"
                           z3="10.06756"
                           zFract="0.45409478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06272"
                           xFract="0.13843972"
                           y3="0.6034"
                           yFract="0.13453375"
                           z3="5.41836"
                           zFract="0.25139922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35253"
                           xFract="0.13727108"
                           y3="2.85913"
                           yFract="0.63747012"
                           z3="5.4706"
                           zFract="0.24637323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64558"
                           xFract="0.63748509"
                           y3="0.60607"
                           yFract="0.13512905"
                           z3="5.58283"
                           zFract="0.25169658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93804"
                           xFract="0.63708533"
                           y3="2.85949"
                           yFract="0.63755039"
                           z3="5.64634"
                           zFract="0.24719818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22075"
                           xFract="0.2829655"
                           y3="1.31791"
                           yFract="0.29384052"
                           z3="7.60705"
                           zFract="0.35006024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49491"
                           xFract="0.28645788"
                           y3="3.50443"
                           yFract="0.78134587"
                           z3="7.66072"
                           zFract="0.34526242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81312"
                           xFract="0.78651048"
                           y3="1.29662"
                           yFract="0.28909371"
                           z3="7.78438"
                           zFract="0.35097651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11616"
                           xFract="0.79208219"
                           y3="3.51469"
                           yFract="0.78363344"
                           z3="7.81323"
                           zFract="0.34487242"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48216"
                           xFract="0.44921577"
                           y3="2.01677"
                           yFract="0.44965798"
                           z3="8.6035"
                           zFract="0.39223546"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04802"
                           xFract="0.95041104"
                           y3="1.97049"
                           yFract="0.43933942"
                           z3="8.77164"
                           zFract="0.39283666"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.40271"
                           xFract="0.57277184"
                           y3="4.24743"
                           yFract="0.94700476"
                           z3="10.16551"
                           zFract="0.45661637"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68594"
                           xFract="0.43730022"
                           y3="4.21951"
                           yFract="0.94077973"
                           z3="10.07684"
                           zFract="0.4545505"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06274"
                           xFract="0.13816148"
                           y3="0.60594"
                           yFract="0.13510006"
                           z3="5.41678"
                           zFract="0.25132042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35302"
                           xFract="0.13757794"
                           y3="2.85722"
                           yFract="0.63704427"
                           z3="5.45849"
                           zFract="0.24580403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64577"
                           xFract="0.63715531"
                           y3="0.60937"
                           yFract="0.13586482"
                           z3="5.58186"
                           zFract="0.25164478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93808"
                           xFract="0.63731185"
                           y3="2.85752"
                           yFract="0.63711116"
                           z3="5.63713"
                           zFract="0.24676711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22227"
                           xFract="0.2825208"
                           y3="1.32456"
                           yFract="0.2953232"
                           z3="7.60706"
                           zFract="0.35004522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49723"
                           xFract="0.28776381"
                           y3="3.49671"
                           yFract="0.77962463"
                           z3="7.64505"
                           zFract="0.34452979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81196"
                           xFract="0.7853744"
                           y3="1.30483"
                           yFract="0.29092421"
                           z3="7.78586"
                           zFract="0.35103593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11418"
                           xFract="0.7924935"
                           y3="3.50754"
                           yFract="0.78203928"
                           z3="7.79698"
                           zFract="0.3441239"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48436"
                           xFract="0.44919795"
                           y3="2.02076"
                           yFract="0.45054759"
                           z3="8.59868"
                           zFract="0.39199519"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04805"
                           xFract="0.95064674"
                           y3="1.96842"
                           yFract="0.43887789"
                           z3="8.76887"
                           zFract="0.39270943"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41111"
                           xFract="0.57451019"
                           y3="4.2464"
                           yFract="0.94677511"
                           z3="10.19104"
                           zFract="0.45779758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67416"
                           xFract="0.43542707"
                           y3="4.21587"
                           yFract="0.93996816"
                           z3="10.09733"
                           zFract="0.45555666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06275"
                           xFract="0.13814121"
                           y3="0.60614"
                           yFract="0.13514466"
                           z3="5.41665"
                           zFract="0.25131393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35306"
                           xFract="0.13760233"
                           y3="2.85707"
                           yFract="0.63701083"
                           z3="5.45752"
                           zFract="0.24575843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64579"
                           xFract="0.63712919"
                           y3="0.60964"
                           yFract="0.13592501"
                           z3="5.58178"
                           zFract="0.2516405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93808"
                           xFract="0.63732962"
                           y3="2.85736"
                           yFract="0.63707549"
                           z3="5.6364"
                           zFract="0.24673296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22239"
                           xFract="0.28248402"
                           y3="1.3251"
                           yFract="0.2954436"
                           z3="7.60706"
                           zFract="0.35004397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49742"
                           xFract="0.2878694"
                           y3="3.49609"
                           yFract="0.77948639"
                           z3="7.64379"
                           zFract="0.34447086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81186"
                           xFract="0.78528177"
                           y3="1.30549"
                           yFract="0.29107136"
                           z3="7.78598"
                           zFract="0.35104078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11402"
                           xFract="0.79252587"
                           y3="3.50697"
                           yFract="0.78191219"
                           z3="7.79567"
                           zFract="0.34406354"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48453"
                           xFract="0.44919528"
                           y3="2.02108"
                           yFract="0.45061894"
                           z3="8.59829"
                           zFract="0.39197577"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04806"
                           xFract="0.95066755"
                           y3="1.96825"
                           yFract="0.43883999"
                           z3="8.76864"
                           zFract="0.39269884"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41179"
                           xFract="0.57465054"
                           y3="4.24632"
                           yFract="0.94675728"
                           z3="10.19309"
                           zFract="0.45789241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67321"
                           xFract="0.43527673"
                           y3="4.21557"
                           yFract="0.93990127"
                           z3="10.09898"
                           zFract="0.4556377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06265"
                           xFract="0.13800859"
                           y3="0.60716"
                           yFract="0.13537207"
                           z3="5.41492"
                           zFract="0.25123095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35314"
                           xFract="0.13767999"
                           y3="2.85651"
                           yFract="0.63688597"
                           z3="5.45407"
                           zFract="0.24559647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64607"
                           xFract="0.63704783"
                           y3="0.61086"
                           yFract="0.13619702"
                           z3="5.57976"
                           zFract="0.25154242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93821"
                           xFract="0.63742917"
                           y3="2.85669"
                           yFract="0.6369261"
                           z3="5.63293"
                           zFract="0.24657009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22259"
                           xFract="0.28262931"
                           y3="1.32414"
                           yFract="0.29522956"
                           z3="7.60758"
                           zFract="0.35006951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49853"
                           xFract="0.28803068"
                           y3="3.49657"
                           yFract="0.77959341"
                           z3="7.6407"
                           zFract="0.34432117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81201"
                           xFract="0.78534853"
                           y3="1.30515"
                           yFract="0.29099556"
                           z3="7.78627"
                           zFract="0.35105458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.79241444"
                           y3="3.50625"
                           yFract="0.78175166"
                           z3="7.79304"
                           zFract="0.3439436"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48458"
                           xFract="0.44903835"
                           y3="2.02258"
                           yFract="0.45095337"
                           z3="8.59693"
                           zFract="0.391909"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04826"
                           xFract="0.950694"
                           y3="1.96836"
                           yFract="0.43886451"
                           z3="8.76743"
                           zFract="0.39264103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.41087"
                           xFract="0.57452932"
                           y3="4.24581"
                           yFract="0.94664357"
                           z3="10.20115"
                           zFract="0.45827594"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67294"
                           xFract="0.43533781"
                           y3="4.21455"
                           yFract="0.93967385"
                           z3="10.1064"
                           zFract="0.45599003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06235"
                           xFract="0.13760963"
                           y3="0.61023"
                           yFract="0.13605656"
                           z3="5.40973"
                           zFract="0.25098198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3534"
                           xFract="0.13791462"
                           y3="2.85485"
                           yFract="0.63651586"
                           z3="5.4437"
                           zFract="0.24510955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64691"
                           xFract="0.63680485"
                           y3="0.61451"
                           yFract="0.13701083"
                           z3="5.57369"
                           zFract="0.2512477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63772698"
                           y3="2.85467"
                           yFract="0.63647572"
                           z3="5.62254"
                           zFract="0.24608248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22316"
                           xFract="0.28305714"
                           y3="1.32128"
                           yFract="0.29459189"
                           z3="7.60913"
                           zFract="0.35014572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50186"
                           xFract="0.28851343"
                           y3="3.49802"
                           yFract="0.7799167"
                           z3="7.63141"
                           zFract="0.34387112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81244"
                           xFract="0.78554272"
                           y3="1.30415"
                           yFract="0.2907726"
                           z3="7.78712"
                           zFract="0.35109509"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11005"
                           xFract="0.79207821"
                           y3="3.50409"
                           yFract="0.78127007"
                           z3="7.78513"
                           zFract="0.34358285"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4847"
                           xFract="0.44856066"
                           y3="2.02709"
                           yFract="0.45195892"
                           z3="8.59283"
                           zFract="0.39170781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04885"
                           xFract="0.95077031"
                           y3="1.9687"
                           yFract="0.43894032"
                           z3="8.7638"
                           zFract="0.39246761"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.40811"
                           xFract="0.57416344"
                           y3="4.2443"
                           yFract="0.9463069"
                           z3="10.22532"
                           zFract="0.45942603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67213"
                           xFract="0.43552218"
                           y3="4.21148"
                           yFract="0.93898937"
                           z3="10.12868"
                           zFract="0.45704799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06176"
                           xFract="0.13681364"
                           y3="0.61637"
                           yFract="0.13742553"
                           z3="5.39935"
                           zFract="0.25048401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35392"
                           xFract="0.13838499"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.42298"
                           zFract="0.24413667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6486"
                           xFract="0.6363186"
                           y3="0.62183"
                           yFract="0.13864289"
                           z3="5.56156"
                           zFract="0.25065867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93935"
                           xFract="0.63832149"
                           y3="2.85064"
                           yFract="0.6355772"
                           z3="5.60175"
                           zFract="0.24510678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22431"
                           xFract="0.28391364"
                           y3="1.31557"
                           yFract="0.2933188"
                           z3="7.61223"
                           zFract="0.35029811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50851"
                           xFract="0.28947699"
                           y3="3.50092"
                           yFract="0.78056328"
                           z3="7.61283"
                           zFract="0.34297105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8133"
                           xFract="0.78593222"
                           y3="1.30214"
                           yFract="0.29032445"
                           z3="7.78884"
                           zFract="0.35117706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10409"
                           xFract="0.79140576"
                           y3="3.49977"
                           yFract="0.78030688"
                           z3="7.76933"
                           zFract="0.3428623"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48495"
                           xFract="0.44760943"
                           y3="2.03609"
                           yFract="0.45396556"
                           z3="8.58463"
                           zFract="0.39130543"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05005"
                           xFract="0.950929"
                           y3="1.96936"
                           yFract="0.43908747"
                           z3="8.75653"
                           zFract="0.39212026"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.40261"
                           xFract="0.57343554"
                           y3="4.24128"
                           yFract="0.94563356"
                           z3="10.27367"
                           zFract="0.46172663"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67051"
                           xFract="0.43589202"
                           y3="4.20533"
                           yFract="0.93761817"
                           z3="10.17324"
                           zFract="0.45916392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06057"
                           xFract="0.13522085"
                           y3="0.62864"
                           yFract="0.14016124"
                           z3="5.37858"
                           zFract="0.24948766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35495"
                           xFract="0.13932379"
                           y3="2.84486"
                           yFract="0.63428849"
                           z3="5.38154"
                           zFract="0.24219094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65197"
                           xFract="0.63534639"
                           y3="0.63645"
                           yFract="0.14190256"
                           z3="5.53728"
                           zFract="0.24947974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94087"
                           xFract="0.63951051"
                           y3="2.84258"
                           yFract="0.63378014"
                           z3="5.56017"
                           zFract="0.24315538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22662"
                           xFract="0.28563078"
                           y3="1.30413"
                           yFract="0.29076814"
                           z3="7.61844"
                           zFract="0.35060335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52183"
                           xFract="0.29140797"
                           y3="3.50672"
                           yFract="0.78185645"
                           z3="7.57567"
                           zFract="0.34117085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81502"
                           xFract="0.78671121"
                           y3="1.29812"
                           yFract="0.28942815"
                           z3="7.79227"
                           zFract="0.35134054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09218"
                           xFract="0.79006279"
                           y3="3.49113"
                           yFract="0.77838051"
                           z3="7.73771"
                           zFract="0.34142023"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48545"
                           xFract="0.44570587"
                           y3="2.0541"
                           yFract="0.45798106"
                           z3="8.56824"
                           zFract="0.39050113"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05244"
                           xFract="0.95124445"
                           y3="1.97068"
                           yFract="0.43938178"
                           z3="8.74199"
                           zFract="0.39142561"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.39159"
                           xFract="0.57197698"
                           y3="4.23523"
                           yFract="0.94428466"
                           z3="10.37038"
                           zFract="0.46632837"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66727"
                           xFract="0.43663169"
                           y3="4.19303"
                           yFract="0.93487577"
                           z3="10.26235"
                           zFract="0.46339531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06075"
                           xFract="0.13514014"
                           y3="0.62968"
                           yFract="0.14039312"
                           z3="5.37264"
                           zFract="0.24920533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35422"
                           xFract="0.13894055"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.38415"
                           zFract="0.24231247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65206"
                           xFract="0.63546152"
                           y3="0.63557"
                           yFract="0.14170635"
                           z3="5.53222"
                           zFract="0.24924237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94118"
                           xFract="0.6393361"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.55709"
                           zFract="0.24300574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22899"
                           xFract="0.28703078"
                           y3="1.29565"
                           yFract="0.28887744"
                           z3="7.61764"
                           zFract="0.35057295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5226"
                           xFract="0.29097264"
                           y3="3.51198"
                           yFract="0.78302922"
                           z3="7.56666"
                           zFract="0.34073502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81377"
                           xFract="0.78755574"
                           y3="1.28834"
                           yFract="0.28724761"
                           z3="7.78884"
                           zFract="0.35119875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09342"
                           xFract="0.79003153"
                           y3="3.49357"
                           yFract="0.77892453"
                           z3="7.73036"
                           zFract="0.34106602"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.48383"
                           xFract="0.44469298"
                           y3="2.0604"
                           yFract="0.4593857"
                           z3="8.56187"
                           zFract="0.39019494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05398"
                           xFract="0.95117679"
                           y3="1.97397"
                           yFract="0.44011531"
                           z3="8.73704"
                           zFract="0.39118228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.39063"
                           xFract="0.5720235"
                           y3="4.23314"
                           yFract="0.94381867"
                           z3="10.40756"
                           zFract="0.46808765"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66265"
                           xFract="0.43626384"
                           y3="4.1883"
                           yFract="0.93382117"
                           z3="10.29603"
                           zFract="0.46500454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06117"
                           xFract="0.13494146"
                           y3="0.6322"
                           yFract="0.14095498"
                           z3="5.35826"
                           zFract="0.2485219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35245"
                           xFract="0.13801417"
                           y3="2.8523"
                           yFract="0.63594731"
                           z3="5.39048"
                           zFract="0.24260725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65229"
                           xFract="0.63574255"
                           y3="0.63344"
                           yFract="0.14123145"
                           z3="5.51999"
                           zFract="0.24866863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94193"
                           xFract="0.63891468"
                           y3="2.84979"
                           yFract="0.63538768"
                           z3="5.54964"
                           zFract="0.24264379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23471"
                           xFract="0.29041562"
                           y3="1.27513"
                           yFract="0.28430232"
                           z3="7.6157"
                           zFract="0.35049925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52445"
                           xFract="0.2899187"
                           y3="3.52469"
                           yFract="0.78586303"
                           z3="7.54488"
                           zFract="0.33968154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81076"
                           xFract="0.78959933"
                           y3="1.2647"
                           yFract="0.28197685"
                           z3="7.78055"
                           zFract="0.35085605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09642"
                           xFract="0.78995625"
                           y3="3.49947"
                           yFract="0.78023999"
                           z3="7.71259"
                           zFract="0.34020967"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47992"
                           xFract="0.44224448"
                           y3="2.07564"
                           yFract="0.4627836"
                           z3="8.54646"
                           zFract="0.38945419"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05769"
                           xFract="0.95101109"
                           y3="1.98192"
                           yFract="0.44188784"
                           z3="8.72505"
                           zFract="0.39059297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.38831"
                           xFract="0.57213695"
                           y3="4.22808"
                           yFract="0.9426905"
                           z3="10.49747"
                           zFract="0.47234202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65147"
                           xFract="0.43537297"
                           y3="4.17686"
                           yFract="0.93127051"
                           z3="10.37748"
                           zFract="0.46889624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06243"
                           xFract="0.13526058"
                           y3="0.63152"
                           yFract="0.14080337"
                           z3="5.35454"
                           zFract="0.24834401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35142"
                           xFract="0.13725306"
                           y3="2.85736"
                           yFract="0.63707549"
                           z3="5.41032"
                           zFract="0.24353722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65073"
                           xFract="0.63604181"
                           y3="0.62803"
                           yFract="0.14002524"
                           z3="5.51957"
                           zFract="0.24866236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94116"
                           xFract="0.63811944"
                           y3="2.85561"
                           yFract="0.63668531"
                           z3="5.56272"
                           zFract="0.24325301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23666"
                           xFract="0.29145565"
                           y3="1.26916"
                           yFract="0.28297125"
                           z3="7.61257"
                           zFract="0.35035601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52169"
                           xFract="0.28928738"
                           y3="3.52557"
                           yFract="0.78605924"
                           z3="7.5464"
                           zFract="0.3397597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80902"
                           xFract="0.79026361"
                           y3="1.25569"
                           yFract="0.27996798"
                           z3="7.77462"
                           zFract="0.35059652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.79104008"
                           y3="3.50026"
                           yFract="0.78041613"
                           z3="7.71531"
                           zFract="0.34031911"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47775"
                           xFract="0.4412963"
                           y3="2.0804"
                           yFract="0.46384489"
                           z3="8.53554"
                           zFract="0.38893763"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05919"
                           xFract="0.95071357"
                           y3="1.98721"
                           yFract="0.4430673"
                           z3="8.71494"
                           zFract="0.39010313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36564"
                           xFract="0.56821398"
                           y3="4.22394"
                           yFract="0.94176744"
                           z3="10.54115"
                           zFract="0.47447384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6668"
                           xFract="0.43882538"
                           y3="4.17246"
                           yFract="0.93028949"
                           z3="10.42405"
                           zFract="0.47105511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0621"
                           xFract="0.1351779"
                           y3="0.63169"
                           yFract="0.14084127"
                           z3="5.35551"
                           zFract="0.24839041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.13745187"
                           y3="2.85604"
                           yFract="0.63678118"
                           z3="5.40514"
                           zFract="0.24329441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65114"
                           xFract="0.63596336"
                           y3="0.62945"
                           yFract="0.14034184"
                           z3="5.51968"
                           zFract="0.24866399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94136"
                           xFract="0.63832692"
                           y3="2.85409"
                           yFract="0.63634641"
                           z3="5.5593"
                           zFract="0.24309372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23615"
                           xFract="0.2911838"
                           y3="1.27072"
                           yFract="0.28331906"
                           z3="7.61339"
                           zFract="0.35039354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52241"
                           xFract="0.28945212"
                           y3="3.52534"
                           yFract="0.78600796"
                           z3="7.5460"
                           zFract="0.33973915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80948"
                           xFract="0.79009155"
                           y3="1.25804"
                           yFract="0.28049194"
                           z3="7.77617"
                           zFract="0.35066435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1009"
                           xFract="0.79075794"
                           y3="3.50005"
                           yFract="0.78036931"
                           z3="7.7146"
                           zFract="0.34029054"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47831"
                           xFract="0.44154228"
                           y3="2.07916"
                           yFract="0.46356842"
                           z3="8.53839"
                           zFract="0.38907246"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0588"
                           xFract="0.95079143"
                           y3="1.98583"
                           yFract="0.44275961"
                           z3="8.71758"
                           zFract="0.39023103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.37156"
                           xFract="0.56923854"
                           y3="4.22502"
                           yFract="0.94200824"
                           z3="10.52975"
                           zFract="0.47391745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66279"
                           xFract="0.43792241"
                           y3="4.17361"
                           yFract="0.93054589"
                           z3="10.41189"
                           zFract="0.47049142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06313"
                           xFract="0.13546033"
                           y3="0.63094"
                           yFract="0.14067405"
                           z3="5.35464"
                           zFract="0.24834767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35128"
                           xFract="0.13700943"
                           y3="2.85931"
                           yFract="0.63751026"
                           z3="5.42076"
                           zFract="0.2440266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64972"
                           xFract="0.63613531"
                           y3="0.62543"
                           yFract="0.13944554"
                           z3="5.52113"
                           zFract="0.24874317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9405"
                           xFract="0.63772085"
                           y3="2.85805"
                           yFract="0.63722933"
                           z3="5.57189"
                           zFract="0.2436832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23667"
                           xFract="0.29149423"
                           y3="1.26883"
                           yFract="0.28289767"
                           z3="7.61082"
                           zFract="0.35027402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52004"
                           xFract="0.28913609"
                           y3="3.52406"
                           yFract="0.78572257"
                           z3="7.55197"
                           zFract="0.34002961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80865"
                           xFract="0.79032757"
                           y3="1.25447"
                           yFract="0.27969597"
                           z3="7.77234"
                           zFract="0.35049213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.79170452"
                           y3="3.49943"
                           yFract="0.78023108"
                           z3="7.72119"
                           zFract="0.34058919"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47708"
                           xFract="0.44114678"
                           y3="2.08058"
                           yFract="0.46388502"
                           z3="8.53095"
                           zFract="0.38872284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05941"
                           xFract="0.95053398"
                           y3="1.98921"
                           yFract="0.44351322"
                           z3="8.71002"
                           zFract="0.38986718"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.37007"
                           xFract="0.56913595"
                           y3="4.22335"
                           yFract="0.9416359"
                           z3="10.55914"
                           zFract="0.47531026"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6596"
                           xFract="0.43771107"
                           y3="4.16996"
                           yFract="0.92973209"
                           z3="10.43902"
                           zFract="0.47178589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06548"
                           xFract="0.13610346"
                           y3="0.62924"
                           yFract="0.14029502"
                           z3="5.35267"
                           zFract="0.24825084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35035"
                           xFract="0.13600222"
                           y3="2.86676"
                           yFract="0.6391713"
                           z3="5.45624"
                           zFract="0.24568971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6465"
                           xFract="0.63652567"
                           y3="0.61631"
                           yFract="0.13741215"
                           z3="5.52443"
                           zFract="0.24892329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93853"
                           xFract="0.63634043"
                           y3="2.86705"
                           yFract="0.63923596"
                           z3="5.60047"
                           zFract="0.24502139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23786"
                           xFract="0.29220186"
                           y3="1.26453"
                           yFract="0.28193894"
                           z3="7.60498"
                           zFract="0.35000242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51463"
                           xFract="0.28841226"
                           y3="3.52116"
                           yFract="0.78507598"
                           z3="7.56554"
                           zFract="0.34068988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80677"
                           xFract="0.79086705"
                           y3="1.24634"
                           yFract="0.27788331"
                           z3="7.76364"
                           zFract="0.35010093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11574"
                           xFract="0.79385351"
                           y3="3.49801"
                           yFract="0.77991447"
                           z3="7.73615"
                           zFract="0.3412672"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47429"
                           xFract="0.44024866"
                           y3="2.08381"
                           yFract="0.46460518"
                           z3="8.51405"
                           zFract="0.38792867"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06081"
                           xFract="0.94995168"
                           y3="1.99689"
                           yFract="0.44522555"
                           z3="8.69283"
                           zFract="0.38903981"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3667"
                           xFract="0.56890869"
                           y3="4.21953"
                           yFract="0.94078419"
                           z3="10.6259"
                           zFract="0.47847408"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65233"
                           xFract="0.43722516"
                           y3="4.16168"
                           yFract="0.92788599"
                           z3="10.50064"
                           zFract="0.47472606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06629"
                           xFract="0.13632558"
                           y3="0.62865"
                           yFract="0.14016347"
                           z3="5.35198"
                           zFract="0.24821696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35003"
                           xFract="0.13565381"
                           y3="2.86934"
                           yFract="0.63974654"
                           z3="5.46853"
                           zFract="0.2462658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64539"
                           xFract="0.63666203"
                           y3="0.61315"
                           yFract="0.1367076"
                           z3="5.52558"
                           zFract="0.24898599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93784"
                           xFract="0.63586052"
                           y3="2.87017"
                           yFract="0.6399316"
                           z3="5.61037"
                           zFract="0.24548495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23828"
                           xFract="0.29244854"
                           y3="1.26304"
                           yFract="0.28160674"
                           z3="7.60296"
                           zFract="0.34990845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51276"
                           xFract="0.28816291"
                           y3="3.52015"
                           yFract="0.7848508"
                           z3="7.57023"
                           zFract="0.34091809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80612"
                           xFract="0.79105458"
                           y3="1.24352"
                           yFract="0.27725457"
                           z3="7.76063"
                           zFract="0.34996559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11931"
                           xFract="0.79459812"
                           y3="3.49752"
                           yFract="0.77980522"
                           z3="7.74134"
                           zFract="0.34150242"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47332"
                           xFract="0.43993563"
                           y3="2.08494"
                           yFract="0.46485713"
                           z3="8.5082"
                           zFract="0.38765376"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06129"
                           xFract="0.94974905"
                           y3="1.99955"
                           yFract="0.44581862"
                           z3="8.68688"
                           zFract="0.38875344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36553"
                           xFract="0.5688291"
                           y3="4.21821"
                           yFract="0.94048989"
                           z3="10.64903"
                           zFract="0.47957023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64981"
                           xFract="0.43705672"
                           y3="4.15881"
                           yFract="0.92724609"
                           z3="10.5220"
                           zFract="0.47574524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06584"
                           xFract="0.13612974"
                           y3="0.62963"
                           yFract="0.14038197"
                           z3="5.35422"
                           zFract="0.24832223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35135"
                           xFract="0.13617778"
                           y3="2.86692"
                           yFract="0.63920698"
                           z3="5.46328"
                           zFract="0.24601849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6456"
                           xFract="0.63650827"
                           y3="0.6149"
                           yFract="0.13709778"
                           z3="5.52672"
                           zFract="0.24903621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93757"
                           xFract="0.63607154"
                           y3="2.8678"
                           yFract="0.63940318"
                           z3="5.61047"
                           zFract="0.2454944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23641"
                           xFract="0.29212367"
                           y3="1.26271"
                           yFract="0.28153316"
                           z3="7.60188"
                           zFract="0.34986348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51484"
                           xFract="0.2883529"
                           y3="3.52206"
                           yFract="0.78527665"
                           z3="7.58111"
                           zFract="0.34142189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80761"
                           xFract="0.79092949"
                           y3="1.24724"
                           yFract="0.27808398"
                           z3="7.76058"
                           zFract="0.34995272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11679"
                           xFract="0.79411537"
                           y3="3.49748"
                           yFract="0.7797963"
                           z3="7.75318"
                           zFract="0.34206801"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47373"
                           xFract="0.44050912"
                           y3="2.08049"
                           yFract="0.46386496"
                           z3="8.50845"
                           zFract="0.3876718"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0602"
                           xFract="0.94959941"
                           y3="1.9990"
                           yFract="0.44569599"
                           z3="8.68473"
                           zFract="0.38865613"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.37215"
                           xFract="0.57012116"
                           y3="4.2181"
                           yFract="0.94046536"
                           z3="10.66301"
                           zFract="0.48021046"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64106"
                           xFract="0.43560054"
                           y3="4.15669"
                           yFract="0.92677342"
                           z3="10.53258"
                           zFract="0.47627287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0656"
                           xFract="0.13602337"
                           y3="0.63017"
                           yFract="0.14050237"
                           z3="5.35546"
                           zFract="0.24838049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35209"
                           xFract="0.13646855"
                           y3="2.86559"
                           yFract="0.63891044"
                           z3="5.46038"
                           zFract="0.24588185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64572"
                           xFract="0.63642485"
                           y3="0.61586"
                           yFract="0.13731182"
                           z3="5.52736"
                           zFract="0.24906444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93741"
                           xFract="0.63618498"
                           y3="2.8665"
                           yFract="0.63911333"
                           z3="5.61053"
                           zFract="0.24549986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23537"
                           xFract="0.29194371"
                           y3="1.26252"
                           yFract="0.2814908"
                           z3="7.60128"
                           zFract="0.3498385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51599"
                           xFract="0.28845862"
                           y3="3.52311"
                           yFract="0.78551076"
                           z3="7.58712"
                           zFract="0.34170019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80843"
                           xFract="0.79085923"
                           y3="1.2493"
                           yFract="0.27854327"
                           z3="7.76055"
                           zFract="0.3499455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1154"
                           xFract="0.79384887"
                           y3="3.49746"
                           yFract="0.77979185"
                           z3="7.75973"
                           zFract="0.34238089"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47395"
                           xFract="0.44082486"
                           y3="2.07803"
                           yFract="0.46331648"
                           z3="8.50859"
                           zFract="0.38768187"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0596"
                           xFract="0.94951784"
                           y3="1.99869"
                           yFract="0.44562687"
                           z3="8.68354"
                           zFract="0.38860227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.37581"
                           xFract="0.57083651"
                           y3="4.21803"
                           yFract="0.94044975"
                           z3="10.67074"
                           zFract="0.48056448"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63622"
                           xFract="0.43479477"
                           y3="4.15552"
                           yFract="0.92651256"
                           z3="10.53843"
                           zFract="0.47656461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06522"
                           xFract="0.13590659"
                           y3="0.63056"
                           yFract="0.14058933"
                           z3="5.35702"
                           zFract="0.24845449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35286"
                           xFract="0.13677846"
                           y3="2.86414"
                           yFract="0.63858715"
                           z3="5.45665"
                           zFract="0.24570618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64596"
                           xFract="0.63635797"
                           y3="0.61688"
                           yFract="0.13753924"
                           z3="5.52817"
                           zFract="0.24910023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93735"
                           xFract="0.63634331"
                           y3="2.86497"
                           yFract="0.63877221"
                           z3="5.6100"
                           zFract="0.2454776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23439"
                           xFract="0.29175647"
                           y3="1.2625"
                           yFract="0.28148634"
                           z3="7.60073"
                           zFract="0.34981543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51726"
                           xFract="0.28855976"
                           y3="3.52441"
                           yFract="0.7858006"
                           z3="7.59339"
                           zFract="0.34198998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80921"
                           xFract="0.79074237"
                           y3="1.25171"
                           yFract="0.2790806"
                           z3="7.76066"
                           zFract="0.34994441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11372"
                           xFract="0.7934852"
                           y3="3.49781"
                           yFract="0.77986988"
                           z3="7.76644"
                           zFract="0.34270152"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47423"
                           xFract="0.44122218"
                           y3="2.07494"
                           yFract="0.46262753"
                           z3="8.5094"
                           zFract="0.38772441"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05889"
                           xFract="0.94944832"
                           y3="1.99808"
                           yFract="0.44549087"
                           z3="8.68299"
                           zFract="0.38857941"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3738"
                           xFract="0.57050456"
                           y3="4.21752"
                           yFract="0.94033604"
                           z3="10.67692"
                           zFract="0.48086252"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63713"
                           xFract="0.43503956"
                           y3="4.1549"
                           yFract="0.92637432"
                           z3="10.54483"
                           zFract="0.47686478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06407"
                           xFract="0.13555543"
                           y3="0.63172"
                           yFract="0.14084796"
                           z3="5.36171"
                           zFract="0.248677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3552"
                           xFract="0.13771175"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.44546"
                           zFract="0.24517905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64668"
                           xFract="0.63615621"
                           y3="0.61995"
                           yFract="0.13822373"
                           z3="5.53063"
                           zFract="0.24920902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93716"
                           xFract="0.63681524"
                           y3="2.86039"
                           yFract="0.63775105"
                           z3="5.60842"
                           zFract="0.2454113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23143"
                           xFract="0.29119199"
                           y3="1.26243"
                           yFract="0.28147073"
                           z3="7.59907"
                           zFract="0.34974582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52104"
                           xFract="0.28885851"
                           y3="3.5283"
                           yFract="0.78666792"
                           z3="7.6122"
                           zFract="0.34285946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81157"
                           xFract="0.79039454"
                           y3="1.25895"
                           yFract="0.28069483"
                           z3="7.76099"
                           zFract="0.34994107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10869"
                           xFract="0.79239503"
                           y3="3.49887"
                           yFract="0.78010622"
                           z3="7.78659"
                           zFract="0.34366433"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47505"
                           xFract="0.44240803"
                           y3="2.06569"
                           yFract="0.46056516"
                           z3="8.51182"
                           zFract="0.3878516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05677"
                           xFract="0.9492406"
                           y3="1.99626"
                           yFract="0.44508508"
                           z3="8.68133"
                           zFract="0.3885103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36776"
                           xFract="0.56950678"
                           y3="4.21599"
                           yFract="0.93999492"
                           z3="10.69548"
                           zFract="0.4817576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63986"
                           xFract="0.4357717"
                           y3="4.15306"
                           yFract="0.92596408"
                           z3="10.56401"
                           zFract="0.4777643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06178"
                           xFract="0.13485615"
                           y3="0.63403"
                           yFract="0.141363"
                           z3="5.37108"
                           zFract="0.24912154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35987"
                           xFract="0.1395775"
                           y3="2.85114"
                           yFract="0.63568868"
                           z3="5.42309"
                           zFract="0.24412532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64812"
                           xFract="0.6357549"
                           y3="0.62607"
                           yFract="0.13958824"
                           z3="5.53553"
                           zFract="0.24942567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93678"
                           xFract="0.63775911"
                           y3="2.85123"
                           yFract="0.63570874"
                           z3="5.60526"
                           zFract="0.24527871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22552"
                           xFract="0.29006385"
                           y3="1.2623"
                           yFract="0.28144175"
                           z3="7.59576"
                           zFract="0.34960703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52862"
                           xFract="0.28945877"
                           y3="3.53609"
                           yFract="0.78840477"
                           z3="7.64983"
                           zFract="0.34459882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81629"
                           xFract="0.78969776"
                           y3="1.27344"
                           yFract="0.28392551"
                           z3="7.76166"
                           zFract="0.34993484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09863"
                           xFract="0.7902158"
                           y3="3.50098"
                           yFract="0.78057666"
                           z3="7.82689"
                           zFract="0.34558997"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4767"
                           xFract="0.4447839"
                           y3="2.04717"
                           yFract="0.45643595"
                           z3="8.51667"
                           zFract="0.38810644"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05253"
                           xFract="0.94882737"
                           y3="1.9926"
                           yFract="0.44426905"
                           z3="8.67802"
                           zFract="0.38837258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35569"
                           xFract="0.56751315"
                           y3="4.21293"
                           yFract="0.93931266"
                           z3="10.73259"
                           zFract="0.48354726"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64532"
                           xFract="0.4372371"
                           y3="4.14937"
                           yFract="0.92514136"
                           z3="10.60239"
                           zFract="0.47956431"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06316"
                           xFract="0.13527732"
                           y3="0.63264"
                           yFract="0.14105308"
                           z3="5.36545"
                           zFract="0.24885443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35706"
                           xFract="0.13845561"
                           y3="2.85635"
                           yFract="0.6368503"
                           z3="5.43653"
                           zFract="0.24475842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64725"
                           xFract="0.63599541"
                           y3="0.62239"
                           yFract="0.13876775"
                           z3="5.53258"
                           zFract="0.24929524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.63719273"
                           y3="2.85673"
                           yFract="0.63693502"
                           z3="5.60716"
                           zFract="0.24535844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22907"
                           xFract="0.29074128"
                           y3="1.26238"
                           yFract="0.28145958"
                           z3="7.59775"
                           zFract="0.34969048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.2890989"
                           y3="3.53141"
                           yFract="0.78736132"
                           z3="7.62722"
                           zFract="0.34355371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81345"
                           xFract="0.79011606"
                           y3="1.26473"
                           yFract="0.28198354"
                           z3="7.76126"
                           zFract="0.34993872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10467"
                           xFract="0.79152456"
                           y3="3.49971"
                           yFract="0.7802935"
                           z3="7.80267"
                           zFract="0.34443269"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47571"
                           xFract="0.44335638"
                           y3="2.0583"
                           yFract="0.45891749"
                           z3="8.51376"
                           zFract="0.38795351"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05508"
                           xFract="0.94907602"
                           y3="1.9948"
                           yFract="0.44475956"
                           z3="8.68001"
                           zFract="0.38845537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36294"
                           xFract="0.56871043"
                           y3="4.21477"
                           yFract="0.93972291"
                           z3="10.71029"
                           zFract="0.48247183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64204"
                           xFract="0.43635642"
                           y3="4.15159"
                           yFract="0.92563633"
                           z3="10.57933"
                           zFract="0.4784828"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0628"
                           xFract="0.13537432"
                           y3="0.63114"
                           yFract="0.14071864"
                           z3="5.3668"
                           zFract="0.24892163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35697"
                           xFract="0.13836269"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.43756"
                           zFract="0.24480611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64751"
                           xFract="0.6361945"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.53397"
                           zFract="0.24936226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93734"
                           xFract="0.63720544"
                           y3="2.85719"
                           yFract="0.63703758"
                           z3="5.60791"
                           zFract="0.24539208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22985"
                           xFract="0.29079212"
                           y3="1.26328"
                           yFract="0.28166025"
                           z3="7.59738"
                           zFract="0.34966928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5235"
                           xFract="0.28893428"
                           y3="3.5319"
                           yFract="0.78747057"
                           z3="7.62928"
                           zFract="0.34365166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81255"
                           xFract="0.78989319"
                           y3="1.26517"
                           yFract="0.28208164"
                           z3="7.76091"
                           zFract="0.34992408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10508"
                           xFract="0.79136059"
                           y3="3.5019"
                           yFract="0.78078179"
                           z3="7.80419"
                           zFract="0.34449952"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47545"
                           xFract="0.44361265"
                           y3="2.05554"
                           yFract="0.45830212"
                           z3="8.51559"
                           zFract="0.38804515"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0549"
                           xFract="0.94912119"
                           y3="1.99408"
                           yFract="0.44459903"
                           z3="8.68211"
                           zFract="0.38855611"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36214"
                           xFract="0.56858465"
                           y3="4.21451"
                           yFract="0.93966494"
                           z3="10.71432"
                           zFract="0.48266458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64212"
                           xFract="0.43641742"
                           y3="4.15118"
                           yFract="0.92554491"
                           z3="10.58334"
                           zFract="0.47867232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06174"
                           xFract="0.13566917"
                           y3="0.62664"
                           yFract="0.13971533"
                           z3="5.37087"
                           zFract="0.2491241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3567"
                           xFract="0.13808504"
                           y3="2.85906"
                           yFract="0.63745452"
                           z3="5.44065"
                           zFract="0.24494919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64827"
                           xFract="0.63678679"
                           y3="0.61704"
                           yFract="0.13757491"
                           z3="5.53814"
                           zFract="0.24956338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.63724579"
                           y3="2.85855"
                           yFract="0.63734081"
                           z3="5.61016"
                           zFract="0.24549304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23217"
                           xFract="0.29094078"
                           y3="1.26598"
                           yFract="0.28226224"
                           z3="7.59626"
                           zFract="0.34960527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5218"
                           xFract="0.28844347"
                           y3="3.53336"
                           yFract="0.78779609"
                           z3="7.63546"
                           zFract="0.34394551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80985"
                           xFract="0.78922571"
                           y3="1.26648"
                           yFract="0.28237372"
                           z3="7.75986"
                           zFract="0.34988018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10631"
                           xFract="0.79087093"
                           y3="3.50845"
                           yFract="0.78224217"
                           z3="7.80876"
                           zFract="0.34470051"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47466"
                           xFract="0.44438062"
                           y3="2.04725"
                           yFract="0.45645378"
                           z3="8.52109"
                           zFract="0.3883206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05438"
                           xFract="0.94926166"
                           y3="1.99191"
                           yFract="0.44411521"
                           z3="8.68843"
                           zFract="0.38885922"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35975"
                           xFract="0.56821033"
                           y3="4.21372"
                           yFract="0.9394888"
                           z3="10.7264"
                           zFract="0.48324237"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64235"
                           xFract="0.4365985"
                           y3="4.14995"
                           yFract="0.92527067"
                           z3="10.59538"
                           zFract="0.4792414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05961"
                           xFract="0.13625694"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.3790"
                           zFract="0.2495286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35617"
                           xFract="0.13753277"
                           y3="2.86311"
                           yFract="0.6383575"
                           z3="5.44681"
                           zFract="0.24523439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64981"
                           xFract="0.63797746"
                           y3="0.6090"
                           yFract="0.13578232"
                           z3="5.54647"
                           zFract="0.24996512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94031"
                           xFract="0.63732538"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.61465"
                           zFract="0.24569447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23683"
                           xFract="0.29124085"
                           y3="1.27139"
                           yFract="0.28346845"
                           z3="7.59402"
                           zFract="0.34947717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51839"
                           xFract="0.28746103"
                           y3="3.53627"
                           yFract="0.7884449"
                           z3="7.64782"
                           zFract="0.34453326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80445"
                           xFract="0.78788964"
                           y3="1.26911"
                           yFract="0.2829601"
                           z3="7.75776"
                           zFract="0.34979235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10877"
                           xFract="0.78989161"
                           y3="3.52155"
                           yFract="0.78516294"
                           z3="7.81791"
                           zFract="0.34510295"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47308"
                           xFract="0.44591658"
                           y3="2.03067"
                           yFract="0.45275712"
                           z3="8.53208"
                           zFract="0.38887102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05333"
                           xFract="0.94954068"
                           y3="1.98757"
                           yFract="0.44314756"
                           z3="8.70106"
                           zFract="0.389465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35498"
                           xFract="0.56746141"
                           y3="4.21216"
                           yFract="0.93914098"
                           z3="10.75057"
                           zFract="0.48439834"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64281"
                           xFract="0.43695953"
                           y3="4.1475"
                           yFract="0.92472442"
                           z3="10.61947"
                           zFract="0.48037999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05949"
                           xFract="0.13641699"
                           y3="0.61599"
                           yFract="0.13734081"
                           z3="5.38036"
                           zFract="0.24959583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35597"
                           xFract="0.13744635"
                           y3="2.86354"
                           yFract="0.63845337"
                           z3="5.44923"
                           zFract="0.24534836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64993"
                           xFract="0.63814948"
                           y3="0.60766"
                           yFract="0.13548355"
                           z3="5.54745"
                           zFract="0.25001322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94068"
                           xFract="0.63734694"
                           y3="2.86173"
                           yFract="0.63804982"
                           z3="5.61617"
                           zFract="0.24576432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23663"
                           xFract="0.29099338"
                           y3="1.27327"
                           yFract="0.28388761"
                           z3="7.5941"
                           zFract="0.34947838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51763"
                           xFract="0.2873252"
                           y3="3.53617"
                           yFract="0.78842261"
                           z3="7.65021"
                           zFract="0.34464831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8044"
                           xFract="0.78776114"
                           y3="1.27018"
                           yFract="0.28319867"
                           z3="7.75802"
                           zFract="0.34980297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10935"
                           xFract="0.78983603"
                           y3="3.52306"
                           yFract="0.78549961"
                           z3="7.8195"
                           zFract="0.34517372"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47259"
                           xFract="0.44618058"
                           y3="2.02744"
                           yFract="0.45203696"
                           z3="8.53503"
                           zFract="0.38901692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0532"
                           xFract="0.94960439"
                           y3="1.98677"
                           yFract="0.4429692"
                           z3="8.70368"
                           zFract="0.38959024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35764"
                           xFract="0.56797788"
                           y3="4.21214"
                           yFract="0.93913652"
                           z3="10.75704"
                           zFract="0.48469576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6391"
                           xFract="0.43634446"
                           y3="4.14658"
                           yFract="0.9245193"
                           z3="10.62453"
                           zFract="0.48063081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05933"
                           xFract="0.13662373"
                           y3="0.61385"
                           yFract="0.13686367"
                           z3="5.38212"
                           zFract="0.24968285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35571"
                           xFract="0.137335"
                           y3="2.86409"
                           yFract="0.638576"
                           z3="5.45236"
                           zFract="0.24549577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65008"
                           xFract="0.63837284"
                           y3="0.60591"
                           yFract="0.13509338"
                           z3="5.54871"
                           zFract="0.25007512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94117"
                           xFract="0.63737725"
                           y3="2.86231"
                           yFract="0.63817913"
                           z3="5.61814"
                           zFract="0.24585482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23638"
                           xFract="0.29067406"
                           y3="1.27571"
                           yFract="0.28443163"
                           z3="7.5942"
                           zFract="0.34947974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51664"
                           xFract="0.28714825"
                           y3="3.53604"
                           yFract="0.78839362"
                           z3="7.6533"
                           zFract="0.34479708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80434"
                           xFract="0.78759516"
                           y3="1.27157"
                           yFract="0.28350858"
                           z3="7.75836"
                           zFract="0.34981685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1101"
                           xFract="0.78976335"
                           y3="3.52502"
                           yFract="0.78593661"
                           z3="7.82157"
                           zFract="0.34526588"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47195"
                           xFract="0.44652331"
                           y3="2.02324"
                           yFract="0.45110053"
                           z3="8.53885"
                           zFract="0.38920589"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05304"
                           xFract="0.94968786"
                           y3="1.98574"
                           yFract="0.44273955"
                           z3="8.70708"
                           zFract="0.38975273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36109"
                           xFract="0.5686482"
                           y3="4.21211"
                           yFract="0.93912983"
                           z3="10.76544"
                           zFract="0.48508191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63428"
                           xFract="0.43554477"
                           y3="4.14539"
                           yFract="0.92425398"
                           z3="10.63111"
                           zFract="0.48095695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0596"
                           xFract="0.13683697"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.38325"
                           zFract="0.24973777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35544"
                           xFract="0.13731279"
                           y3="2.86382"
                           yFract="0.6385158"
                           z3="5.4562"
                           zFract="0.24567805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64997"
                           xFract="0.6384482"
                           y3="0.60504"
                           yFract="0.1348994"
                           z3="5.54886"
                           zFract="0.25008396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94152"
                           xFract="0.63742826"
                           y3="2.86246"
                           yFract="0.63821258"
                           z3="5.62059"
                           zFract="0.24596908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23465"
                           xFract="0.2900153"
                           y3="1.27863"
                           yFract="0.28508267"
                           z3="7.59506"
                           zFract="0.34952041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51587"
                           xFract="0.28710711"
                           y3="3.53507"
                           yFract="0.78817735"
                           z3="7.65614"
                           zFract="0.34493482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80564"
                           xFract="0.78762992"
                           y3="1.27352"
                           yFract="0.28394335"
                           z3="7.75963"
                           zFract="0.34986973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11065"
                           xFract="0.78984969"
                           y3="3.5252"
                           yFract="0.78597674"
                           z3="7.82341"
                           zFract="0.34535075"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.47122"
                           xFract="0.44677089"
                           y3="2.01974"
                           yFract="0.45032017"
                           z3="8.54314"
                           zFract="0.38941612"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05296"
                           xFract="0.94975124"
                           y3="1.98503"
                           yFract="0.44258125"
                           z3="8.71011"
                           zFract="0.38989701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.36063"
                           xFract="0.56860369"
                           y3="4.21171"
                           yFract="0.93904065"
                           z3="10.77365"
                           zFract="0.485471"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63327"
                           xFract="0.43544725"
                           y3="4.14451"
                           yFract="0.92405777"
                           z3="10.63892"
                           zFract="0.48132958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0604"
                           xFract="0.13747253"
                           y3="0.60807"
                           yFract="0.13557497"
                           z3="5.38664"
                           zFract="0.24990253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35463"
                           xFract="0.13724282"
                           y3="2.86304"
                           yFract="0.63834189"
                           z3="5.46772"
                           zFract="0.24622485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64964"
                           xFract="0.6386776"
                           y3="0.6024"
                           yFract="0.13431079"
                           z3="5.54931"
                           zFract="0.25011054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94256"
                           xFract="0.63757712"
                           y3="2.86293"
                           yFract="0.63831737"
                           z3="5.62793"
                           zFract="0.24631137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22945"
                           xFract="0.28804041"
                           y3="1.28736"
                           yFract="0.28702911"
                           z3="7.59765"
                           zFract="0.34964295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51353"
                           xFract="0.28697458"
                           y3="3.53219"
                           yFract="0.78753523"
                           z3="7.66465"
                           zFract="0.34534763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80954"
                           xFract="0.7877353"
                           y3="1.27936"
                           yFract="0.28524543"
                           z3="7.76345"
                           zFract="0.35002883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11232"
                           xFract="0.79011257"
                           y3="3.52574"
                           yFract="0.78609714"
                           z3="7.82891"
                           zFract="0.34560435"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4690"
                           xFract="0.44750786"
                           y3="2.00924"
                           yFract="0.4479791"
                           z3="8.55599"
                           zFract="0.39004593"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05271"
                           xFract="0.94994058"
                           y3="1.98289"
                           yFract="0.44210411"
                           z3="8.71919"
                           zFract="0.39032942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35923"
                           xFract="0.56846742"
                           y3="4.2105"
                           yFract="0.93877087"
                           z3="10.79829"
                           zFract="0.48663883"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63023"
                           xFract="0.43515051"
                           y3="4.14189"
                           yFract="0.92347362"
                           z3="10.66234"
                           zFract="0.48244697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06199"
                           xFract="0.13874172"
                           y3="0.59941"
                           yFract="0.13364414"
                           z3="5.39342"
                           zFract="0.25023208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35301"
                           xFract="0.1371051"
                           y3="2.86146"
                           yFract="0.63798962"
                           z3="5.49074"
                           zFract="0.24731755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64897"
                           xFract="0.63913226"
                           y3="0.59714"
                           yFract="0.13313802"
                           z3="5.55021"
                           zFract="0.25016369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94463"
                           xFract="0.63787402"
                           y3="2.86386"
                           yFract="0.63852472"
                           z3="5.64263"
                           zFract="0.24699694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.28408954"
                           y3="1.30483"
                           yFract="0.29092421"
                           z3="7.60281"
                           zFract="0.34988707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50887"
                           xFract="0.28671561"
                           y3="3.52641"
                           yFract="0.78624652"
                           z3="7.68166"
                           zFract="0.34617274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81733"
                           xFract="0.78794413"
                           y3="1.29104"
                           yFract="0.2878496"
                           z3="7.77109"
                           zFract="0.35034707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11566"
                           xFract="0.79063612"
                           y3="3.52684"
                           yFract="0.78634239"
                           z3="7.83992"
                           zFract="0.34611199"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46457"
                           xFract="0.44898372"
                           y3="1.98824"
                           yFract="0.44329695"
                           z3="8.58169"
                           zFract="0.39130553"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05222"
                           xFract="0.95032009"
                           y3="1.97862"
                           yFract="0.44115208"
                           z3="8.73734"
                           zFract="0.39119374"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.35645"
                           xFract="0.56819873"
                           y3="4.20808"
                           yFract="0.93823131"
                           z3="10.84756"
                           zFract="0.48897395"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62417"
                           xFract="0.43456312"
                           y3="4.13663"
                           yFract="0.92230085"
                           z3="10.70918"
                           zFract="0.48468172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06121"
                           xFract="0.13812224"
                           y3="0.60363"
                           yFract="0.13458503"
                           z3="5.39012"
                           zFract="0.25007169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3538"
                           xFract="0.13717231"
                           y3="2.86223"
                           yFract="0.6381613"
                           z3="5.47953"
                           zFract="0.24678544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64929"
                           xFract="0.6389098"
                           y3="0.5997"
                           yFract="0.1337088"
                           z3="5.54977"
                           zFract="0.25013775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94362"
                           xFract="0.63772874"
                           y3="2.86341"
                           yFract="0.63842439"
                           z3="5.63547"
                           zFract="0.24666302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22412"
                           xFract="0.28601485"
                           y3="1.29632"
                           yFract="0.28902683"
                           z3="7.6003"
                           zFract="0.34976831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51114"
                           xFract="0.28684127"
                           y3="3.52923"
                           yFract="0.78687527"
                           z3="7.67338"
                           zFract="0.34577108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81354"
                           xFract="0.78784335"
                           y3="1.28535"
                           yFract="0.28658096"
                           z3="7.76737"
                           zFract="0.35019211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11403"
                           xFract="0.79038097"
                           y3="3.5263"
                           yFract="0.786222"
                           z3="7.83456"
                           zFract="0.34586488"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46673"
                           xFract="0.44826514"
                           y3="1.99847"
                           yFract="0.44557782"
                           z3="8.56918"
                           zFract="0.39069237"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05246"
                           xFract="0.95013548"
                           y3="1.9807"
                           yFract="0.44161583"
                           z3="8.7285"
                           zFract="0.39077277"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3578"
                           xFract="0.56832867"
                           y3="4.20926"
                           yFract="0.9384944"
                           z3="10.82356"
                           zFract="0.4878365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62712"
                           xFract="0.43484912"
                           y3="4.13919"
                           yFract="0.92287163"
                           z3="10.68637"
                           zFract="0.48359345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06191"
                           xFract="0.1383331"
                           y3="0.60295"
                           yFract="0.13443342"
                           z3="5.39122"
                           zFract="0.25012267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35396"
                           xFract="0.13741982"
                           y3="2.86028"
                           yFract="0.63772653"
                           z3="5.48342"
                           zFract="0.24697164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64898"
                           xFract="0.63874325"
                           y3="0.60066"
                           yFract="0.13392284"
                           z3="5.54952"
                           zFract="0.25012525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94368"
                           xFract="0.63788694"
                           y3="2.86209"
                           yFract="0.63813008"
                           z3="5.63863"
                           zFract="0.24681404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22192"
                           xFract="0.28535075"
                           y3="1.29847"
                           yFract="0.28950619"
                           z3="7.60323"
                           zFract="0.34990922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51129"
                           xFract="0.28709906"
                           y3="3.52717"
                           yFract="0.78641597"
                           z3="7.67895"
                           zFract="0.34603672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81487"
                           xFract="0.78784504"
                           y3="1.28765"
                           yFract="0.28709377"
                           z3="7.77087"
                           zFract="0.35034945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11337"
                           xFract="0.79022672"
                           y3="3.52654"
                           yFract="0.78627551"
                           z3="7.83796"
                           zFract="0.34602669"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46568"
                           xFract="0.44856303"
                           y3="1.99396"
                           yFract="0.44457227"
                           z3="8.57628"
                           zFract="0.39103769"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05205"
                           xFract="0.95002956"
                           y3="1.98094"
                           yFract="0.44166934"
                           z3="8.73405"
                           zFract="0.39103523"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3470"
                           xFract="0.56643397"
                           y3="4.20752"
                           yFract="0.93810645"
                           z3="10.83744"
                           zFract="0.488525"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63506"
                           xFract="0.43646523"
                           y3="4.13846"
                           yFract="0.92270887"
                           z3="10.70321"
                           zFract="0.48436576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06174"
                           xFract="0.13828135"
                           y3="0.60312"
                           yFract="0.13447132"
                           z3="5.39095"
                           zFract="0.25011014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35392"
                           xFract="0.13735767"
                           y3="2.86077"
                           yFract="0.63783578"
                           z3="5.48245"
                           zFract="0.24692521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64906"
                           xFract="0.63878537"
                           y3="0.60042"
                           yFract="0.13386933"
                           z3="5.54958"
                           zFract="0.25012825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94367"
                           xFract="0.63784836"
                           y3="2.86242"
                           yFract="0.63820366"
                           z3="5.63785"
                           zFract="0.24677674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22247"
                           xFract="0.28551594"
                           y3="1.29794"
                           yFract="0.28938802"
                           z3="7.6025"
                           zFract="0.34987409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51125"
                           xFract="0.28703468"
                           y3="3.52768"
                           yFract="0.78652968"
                           z3="7.67756"
                           zFract="0.34597044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81454"
                           xFract="0.78784454"
                           y3="1.28708"
                           yFract="0.28696668"
                           z3="7.7700"
                           zFract="0.35031034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11354"
                           xFract="0.79026625"
                           y3="3.52648"
                           yFract="0.78626213"
                           z3="7.83712"
                           zFract="0.34598669"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46594"
                           xFract="0.44848891"
                           y3="1.99508"
                           yFract="0.44482199"
                           z3="8.57451"
                           zFract="0.39095162"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05215"
                           xFract="0.95005555"
                           y3="1.98088"
                           yFract="0.44165596"
                           z3="8.73267"
                           zFract="0.39096997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34969"
                           xFract="0.56690516"
                           y3="4.20796"
                           yFract="0.93820455"
                           z3="10.83399"
                           zFract="0.48835384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63309"
                           xFract="0.43606438"
                           y3="4.13864"
                           yFract="0.922749"
                           z3="10.69902"
                           zFract="0.48417359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06206"
                           xFract="0.13820328"
                           y3="0.60438"
                           yFract="0.13475225"
                           z3="5.39071"
                           zFract="0.2500958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35453"
                           xFract="0.13766551"
                           y3="2.85906"
                           yFract="0.63745452"
                           z3="5.48103"
                           zFract="0.24685935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64893"
                           xFract="0.63850036"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.54933"
                           zFract="0.25011293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94324"
                           xFract="0.63795959"
                           y3="2.86067"
                           yFract="0.63781348"
                           z3="5.63773"
                           zFract="0.24677525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22283"
                           xFract="0.28583543"
                           y3="1.29569"
                           yFract="0.28888636"
                           z3="7.60478"
                           zFract="0.34998431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51261"
                           xFract="0.28738313"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="7.67972"
                           zFract="0.34606965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81382"
                           xFract="0.78777198"
                           y3="1.28648"
                           yFract="0.28683291"
                           z3="7.77224"
                           zFract="0.35041903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1119"
                           xFract="0.78990921"
                           y3="3.52684"
                           yFract="0.78634239"
                           z3="7.83829"
                           zFract="0.34604599"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46583"
                           xFract="0.44846876"
                           y3="1.99507"
                           yFract="0.44481976"
                           z3="8.5764"
                           zFract="0.39104107"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05175"
                           xFract="0.94981163"
                           y3="1.98238"
                           yFract="0.4419904"
                           z3="8.73481"
                           zFract="0.39106952"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3491"
                           xFract="0.56682996"
                           y3="4.20761"
                           yFract="0.93812652"
                           z3="10.84048"
                           zFract="0.48866213"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63245"
                           xFract="0.43601728"
                           y3="4.13795"
                           yFract="0.92259516"
                           z3="10.70529"
                           zFract="0.48447222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06304"
                           xFract="0.13797181"
                           y3="0.60817"
                           yFract="0.13559726"
                           z3="5.39001"
                           zFract="0.25005364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35636"
                           xFract="0.13858905"
                           y3="2.85393"
                           yFract="0.63631073"
                           z3="5.47677"
                           zFract="0.24666178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64856"
                           xFract="0.63764917"
                           y3="0.60978"
                           yFract="0.13595623"
                           z3="5.54858"
                           zFract="0.25006691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94194"
                           xFract="0.63829022"
                           y3="2.85543"
                           yFract="0.63664517"
                           z3="5.63739"
                           zFract="0.24677172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22391"
                           xFract="0.28679278"
                           y3="1.28895"
                           yFract="0.28738362"
                           z3="7.61163"
                           zFract="0.35031543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51669"
                           xFract="0.28843068"
                           y3="3.52458"
                           yFract="0.78583851"
                           z3="7.6862"
                           zFract="0.34636729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81165"
                           xFract="0.78755015"
                           y3="1.2847"
                           yFract="0.28643604"
                           z3="7.77898"
                           zFract="0.35074606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1070"
                           xFract="0.78884306"
                           y3="3.52791"
                           yFract="0.78658096"
                           z3="7.84183"
                           zFract="0.34622525"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46549"
                           xFract="0.44840747"
                           y3="1.99503"
                           yFract="0.44481084"
                           z3="8.58205"
                           zFract="0.39130851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05057"
                           xFract="0.94908705"
                           y3="1.98685"
                           yFract="0.44298703"
                           z3="8.74122"
                           zFract="0.39136769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34732"
                           xFract="0.56660134"
                           y3="4.20657"
                           yFract="0.93789464"
                           z3="10.85998"
                           zFract="0.48958842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63056"
                           xFract="0.43588068"
                           y3="4.13589"
                           yFract="0.92213586"
                           z3="10.7241"
                           zFract="0.48536799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06499"
                           xFract="0.13750695"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.38861"
                           zFract="0.24996934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36002"
                           xFract="0.14043503"
                           y3="2.84368"
                           yFract="0.6340254"
                           z3="5.46825"
                           zFract="0.24626662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64781"
                           xFract="0.63594264"
                           y3="0.62384"
                           yFract="0.13909104"
                           z3="5.54708"
                           zFract="0.24997487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93934"
                           xFract="0.63895372"
                           y3="2.84493"
                           yFract="0.6343041"
                           z3="5.6367"
                           zFract="0.24676422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22608"
                           xFract="0.28870943"
                           y3="1.27547"
                           yFract="0.28437812"
                           z3="7.62532"
                           zFract="0.35097716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52484"
                           xFract="0.29052276"
                           y3="3.51993"
                           yFract="0.78480174"
                           z3="7.69917"
                           zFract="0.34696307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80733"
                           xFract="0.78711035"
                           y3="1.28114"
                           yFract="0.2856423"
                           z3="7.79244"
                           zFract="0.3513991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0972"
                           xFract="0.78671076"
                           y3="3.53005"
                           yFract="0.78705809"
                           z3="7.84889"
                           zFract="0.34658283"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46482"
                           xFract="0.44828793"
                           y3="1.99494"
                           yFract="0.44479077"
                           z3="8.59334"
                           zFract="0.39184291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04821"
                           xFract="0.94763568"
                           y3="1.99581"
                           yFract="0.44498475"
                           z3="8.75405"
                           zFract="0.39196447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34377"
                           xFract="0.56614714"
                           y3="4.20448"
                           yFract="0.93742865"
                           z3="10.89896"
                           zFract="0.49144004"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62678"
                           xFract="0.43560747"
                           y3="4.13177"
                           yFract="0.92121727"
                           z3="10.76172"
                           zFract="0.48715955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06418"
                           xFract="0.13769909"
                           y3="0.61261"
                           yFract="0.1365872"
                           z3="5.38919"
                           zFract="0.25000427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35851"
                           xFract="0.13967108"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.47178"
                           zFract="0.24643032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64812"
                           xFract="0.63665006"
                           y3="0.61801"
                           yFract="0.13779119"
                           z3="5.54771"
                           zFract="0.25001342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94042"
                           xFract="0.6386794"
                           y3="2.84928"
                           yFract="0.63527397"
                           z3="5.63699"
                           zFract="0.24676752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22518"
                           xFract="0.28791459"
                           y3="1.28106"
                           yFract="0.28562446"
                           z3="7.61965"
                           zFract="0.35070308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52146"
                           xFract="0.28965495"
                           y3="3.52186"
                           yFract="0.78523206"
                           z3="7.69379"
                           zFract="0.34671594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80912"
                           xFract="0.78729315"
                           y3="1.28261"
                           yFract="0.28597005"
                           z3="7.78686"
                           zFract="0.35112839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10127"
                           xFract="0.78759534"
                           y3="3.52917"
                           yFract="0.78686189"
                           z3="7.84596"
                           zFract="0.34643441"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4651"
                           xFract="0.44833762"
                           y3="1.99498"
                           yFract="0.44479969"
                           z3="8.58866"
                           zFract="0.39162138"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04919"
                           xFract="0.94823829"
                           y3="1.99209"
                           yFract="0.44415534"
                           z3="8.74873"
                           zFract="0.39171702"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34525"
                           xFract="0.56633665"
                           y3="4.20535"
                           yFract="0.93762263"
                           z3="10.88279"
                           zFract="0.49067191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62835"
                           xFract="0.43572219"
                           y3="4.13347"
                           yFract="0.9215963"
                           z3="10.74612"
                           zFract="0.48641665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0636"
                           xFract="0.13768803"
                           y3="0.6117"
                           yFract="0.13638431"
                           z3="5.39158"
                           zFract="0.25012015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35788"
                           xFract="0.13931717"
                           y3="2.85002"
                           yFract="0.63543896"
                           z3="5.47142"
                           zFract="0.24641167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6487"
                           xFract="0.63684882"
                           y3="0.61723"
                           yFract="0.13761728"
                           z3="5.54942"
                           zFract="0.25009367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94076"
                           xFract="0.63866294"
                           y3="2.85002"
                           yFract="0.63543896"
                           z3="5.6366"
                           zFract="0.24674691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22369"
                           xFract="0.28801525"
                           y3="1.27756"
                           yFract="0.28484411"
                           z3="7.62626"
                           zFract="0.35102488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52094"
                           xFract="0.28961995"
                           y3="3.52127"
                           yFract="0.78510051"
                           z3="7.69396"
                           zFract="0.34672644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80998"
                           xFract="0.78792254"
                           y3="1.27844"
                           yFract="0.28504031"
                           z3="7.7924"
                           zFract="0.35139408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10168"
                           xFract="0.78789784"
                           y3="3.52716"
                           yFract="0.78641374"
                           z3="7.8451"
                           zFract="0.34639603"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46444"
                           xFract="0.44798346"
                           y3="1.99702"
                           yFract="0.44525453"
                           z3="8.59195"
                           zFract="0.391775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04907"
                           xFract="0.94776751"
                           y3="1.99612"
                           yFract="0.44505387"
                           z3="8.75075"
                           zFract="0.39180587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34814"
                           xFract="0.56694535"
                           y3="4.2049"
                           yFract="0.9375223"
                           z3="10.8995"
                           zFract="0.49145219"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62238"
                           xFract="0.43480569"
                           y3="4.13133"
                           yFract="0.92111917"
                           z3="10.76064"
                           zFract="0.48712206"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0634"
                           xFract="0.1376849"
                           y3="0.61138"
                           yFract="0.13631296"
                           z3="5.39241"
                           zFract="0.2501604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35767"
                           xFract="0.13919549"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.4713"
                           zFract="0.2464054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6489"
                           xFract="0.63691747"
                           y3="0.61696"
                           yFract="0.13755708"
                           z3="5.55001"
                           zFract="0.25012136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.63865727"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.63647"
                           zFract="0.24674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22317"
                           xFract="0.28805021"
                           y3="1.27634"
                           yFract="0.2845721"
                           z3="7.62856"
                           zFract="0.35113687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52076"
                           xFract="0.28960736"
                           y3="3.52107"
                           yFract="0.78505592"
                           z3="7.69401"
                           zFract="0.34672965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.78814269"
                           y3="1.27698"
                           yFract="0.28471479"
                           z3="7.79433"
                           zFract="0.35148665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10182"
                           xFract="0.78800154"
                           y3="3.52647"
                           yFract="0.7862599"
                           z3="7.8448"
                           zFract="0.34638264"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46421"
                           xFract="0.44786014"
                           y3="1.99773"
                           yFract="0.44541283"
                           z3="8.59309"
                           zFract="0.39182822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04903"
                           xFract="0.94760318"
                           y3="1.99753"
                           yFract="0.44536824"
                           z3="8.75146"
                           zFract="0.39183711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34915"
                           xFract="0.56715838"
                           y3="4.20474"
                           yFract="0.93748662"
                           z3="10.90531"
                           zFract="0.49172348"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6203"
                           xFract="0.43448686"
                           y3="4.13058"
                           yFract="0.92095195"
                           z3="10.7657"
                           zFract="0.48736789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06319"
                           xFract="0.13769206"
                           y3="0.61095"
                           yFract="0.13621709"
                           z3="5.39328"
                           zFract="0.25020274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35739"
                           xFract="0.13904696"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.4714"
                           zFract="0.24640951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64908"
                           xFract="0.63701002"
                           y3="0.61644"
                           yFract="0.13744114"
                           z3="5.55067"
                           zFract="0.25015283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94103"
                           xFract="0.63863518"
                           y3="2.85074"
                           yFract="0.63559949"
                           z3="5.63639"
                           zFract="0.24673503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22269"
                           xFract="0.28805293"
                           y3="1.27548"
                           yFract="0.28438035"
                           z3="7.63053"
                           zFract="0.35123257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52041"
                           xFract="0.28956302"
                           y3="3.52086"
                           yFract="0.7850091"
                           z3="7.69378"
                           zFract="0.34672017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81058"
                           xFract="0.78834396"
                           y3="1.27569"
                           yFract="0.28442717"
                           z3="7.79595"
                           zFract="0.35156432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10217"
                           xFract="0.7881525"
                           y3="3.52572"
                           yFract="0.78609268"
                           z3="7.84433"
                           zFract="0.34636072"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46401"
                           xFract="0.44774484"
                           y3="1.99842"
                           yFract="0.44556667"
                           z3="8.59396"
                           zFract="0.39186867"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04903"
                           xFract="0.94747213"
                           y3="1.99871"
                           yFract="0.44563133"
                           z3="8.7519"
                           zFract="0.39185589"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34837"
                           xFract="0.5670409"
                           y3="4.20444"
                           yFract="0.93741973"
                           z3="10.91001"
                           zFract="0.49194784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.62014"
                           xFract="0.43450924"
                           y3="4.1301"
                           yFract="0.92084493"
                           z3="10.77038"
                           zFract="0.48758981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06256"
                           xFract="0.13771464"
                           y3="0.60965"
                           yFract="0.13592724"
                           z3="5.3959"
                           zFract="0.25033026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35657"
                           xFract="0.13860411"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.47173"
                           zFract="0.24642316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64961"
                           xFract="0.63728575"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.55264"
                           zFract="0.25024679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94149"
                           xFract="0.63857195"
                           y3="2.85211"
                           yFract="0.63590495"
                           z3="5.63615"
                           zFract="0.2467201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22125"
                           xFract="0.28805997"
                           y3="1.27291"
                           yFract="0.28380735"
                           z3="7.63644"
                           zFract="0.35151967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51936"
                           xFract="0.28942888"
                           y3="3.52024"
                           yFract="0.78487086"
                           z3="7.6931"
                           zFract="0.34669217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81147"
                           xFract="0.78894694"
                           y3="1.27181"
                           yFract="0.28356209"
                           z3="7.80081"
                           zFract="0.35179738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10323"
                           xFract="0.78860621"
                           y3="3.52348"
                           yFract="0.78559325"
                           z3="7.84295"
                           zFract="0.34629634"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46341"
                           xFract="0.44739783"
                           y3="2.0005"
                           yFract="0.44603043"
                           z3="8.59655"
                           zFract="0.39198904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04904"
                           xFract="0.94707868"
                           y3="2.00227"
                           yFract="0.44642507"
                           z3="8.75323"
                           zFract="0.39191262"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.34605"
                           xFract="0.56669233"
                           y3="4.20354"
                           yFract="0.93721907"
                           z3="10.92412"
                           zFract="0.49262132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61967"
                           xFract="0.43457831"
                           y3="4.12866"
                           yFract="0.92052387"
                           z3="10.78441"
                           zFract="0.48825508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06131"
                           xFract="0.13776174"
                           y3="0.60705"
                           yFract="0.13534755"
                           z3="5.40114"
                           zFract="0.25058528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35492"
                           xFract="0.13771648"
                           y3="2.85928"
                           yFract="0.63750357"
                           z3="5.47238"
                           zFract="0.24645001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65068"
                           xFract="0.63784023"
                           y3="0.61175"
                           yFract="0.13639546"
                           z3="5.55659"
                           zFract="0.25043517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94242"
                           xFract="0.63844633"
                           y3="2.85486"
                           yFract="0.63651809"
                           z3="5.63568"
                           zFract="0.24669066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21837"
                           xFract="0.28807404"
                           y3="1.26777"
                           yFract="0.28266133"
                           z3="7.64827"
                           zFract="0.35209435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51725"
                           xFract="0.28915868"
                           y3="3.5190"
                           yFract="0.78459439"
                           z3="7.69173"
                           zFract="0.34663573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81324"
                           xFract="0.79015098"
                           y3="1.26405"
                           yFract="0.28183192"
                           z3="7.81052"
                           zFract="0.35226305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10534"
                           xFract="0.78951281"
                           y3="3.51899"
                           yFract="0.78459216"
                           z3="7.84017"
                           zFract="0.34616667"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46222"
                           xFract="0.44670797"
                           y3="2.00464"
                           yFract="0.44695348"
                           z3="8.60172"
                           zFract="0.39222933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04906"
                           xFract="0.94629178"
                           y3="2.00939"
                           yFract="0.44801254"
                           z3="8.75589"
                           zFract="0.39202609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3414"
                           xFract="0.56599438"
                           y3="4.20173"
                           yFract="0.93681551"
                           z3="10.95234"
                           zFract="0.49396832"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61872"
                           xFract="0.43471339"
                           y3="4.12579"
                           yFract="0.91988397"
                           z3="10.81249"
                           zFract="0.48958658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0588"
                           xFract="0.13785512"
                           y3="0.60184"
                           yFract="0.13418593"
                           z3="5.41162"
                           zFract="0.25109535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35162"
                           xFract="0.13594232"
                           y3="2.86951"
                           yFract="0.63978444"
                           z3="5.47367"
                           zFract="0.24650327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6528"
                           xFract="0.63894423"
                           y3="0.6055"
                           yFract="0.13500196"
                           z3="5.56449"
                           zFract="0.25081197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94427"
                           xFract="0.63819314"
                           y3="2.86036"
                           yFract="0.63774436"
                           z3="5.63473"
                           zFract="0.24663134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21261"
                           xFract="0.28810218"
                           y3="1.25749"
                           yFract="0.28036931"
                           z3="7.67193"
                           zFract="0.3532437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51304"
                           xFract="0.28862131"
                           y3="3.51651"
                           yFract="0.78403922"
                           z3="7.68898"
                           zFract="0.34652238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81679"
                           xFract="0.79256098"
                           y3="1.24853"
                           yFract="0.27837159"
                           z3="7.82995"
                           zFract="0.35319485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10955"
                           xFract="0.79132406"
                           y3="3.51001"
                           yFract="0.78258999"
                           z3="7.83462"
                           zFract="0.34590784"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45985"
                           xFract="0.44532908"
                           y3="2.01293"
                           yFract="0.44880182"
                           z3="8.61208"
                           zFract="0.39271079"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04909"
                           xFract="0.94471606"
                           y3="2.02363"
                           yFract="0.45118748"
                           z3="8.76121"
                           zFract="0.39225306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3321"
                           xFract="0.56459957"
                           y3="4.1981"
                           yFract="0.93600617"
                           z3="11.00878"
                           zFract="0.49666234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61682"
                           xFract="0.43498579"
                           y3="4.12003"
                           yFract="0.91859973"
                           z3="10.86864"
                           zFract="0.49224913"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05987"
                           xFract="0.13781543"
                           y3="0.60406"
                           yFract="0.1346809"
                           z3="5.40716"
                           zFract="0.25087826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35303"
                           xFract="0.13669804"
                           y3="2.86516"
                           yFract="0.63881457"
                           z3="5.47312"
                           zFract="0.24648054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6519"
                           xFract="0.63847481"
                           y3="0.60816"
                           yFract="0.13559503"
                           z3="5.56113"
                           zFract="0.25065171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94348"
                           xFract="0.6383003"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.63514"
                           zFract="0.24665686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21506"
                           xFract="0.28808939"
                           y3="1.26187"
                           yFract="0.28134587"
                           z3="7.66186"
                           zFract="0.35275452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51484"
                           xFract="0.28885157"
                           y3="3.51757"
                           yFract="0.78427556"
                           z3="7.69015"
                           zFract="0.34657058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81528"
                           xFract="0.79153493"
                           y3="1.25514"
                           yFract="0.27984536"
                           z3="7.82168"
                           zFract="0.35279824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10776"
                           xFract="0.79055374"
                           y3="3.51383"
                           yFract="0.78344169"
                           z3="7.83698"
                           zFract="0.3460179"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46086"
                           xFract="0.44591639"
                           y3="2.0094"
                           yFract="0.44801477"
                           z3="8.60767"
                           zFract="0.39250584"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04908"
                           xFract="0.94538716"
                           y3="2.01757"
                           yFract="0.44983635"
                           z3="8.75894"
                           zFract="0.39215618"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.33605"
                           xFract="0.56519219"
                           y3="4.19964"
                           yFract="0.93634953"
                           z3="10.98475"
                           zFract="0.49551537"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61763"
                           xFract="0.43487028"
                           y3="4.12248"
                           yFract="0.91914598"
                           z3="10.84473"
                           zFract="0.49111535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06025"
                           xFract="0.13781337"
                           y3="0.60474"
                           yFract="0.13483251"
                           z3="5.40809"
                           zFract="0.25091988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3532"
                           xFract="0.13682864"
                           y3="2.86428"
                           yFract="0.63861836"
                           z3="5.4738"
                           zFract="0.24651358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6513"
                           xFract="0.63828662"
                           y3="0.60881"
                           yFract="0.13573996"
                           z3="5.56234"
                           zFract="0.2507094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9432"
                           xFract="0.63827171"
                           y3="2.85779"
                           yFract="0.63717136"
                           z3="5.63554"
                           zFract="0.24667692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21608"
                           xFract="0.28827548"
                           y3="1.26197"
                           yFract="0.28136817"
                           z3="7.66323"
                           zFract="0.352816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51475"
                           xFract="0.28906851"
                           y3="3.51546"
                           yFract="0.78380512"
                           z3="7.68969"
                           zFract="0.34655267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81387"
                           xFract="0.79123569"
                           y3="1.25538"
                           yFract="0.27989887"
                           z3="7.82307"
                           zFract="0.35286744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10783"
                           xFract="0.79065613"
                           y3="3.51303"
                           yFract="0.78326332"
                           z3="7.8364"
                           zFract="0.34599169"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46103"
                           xFract="0.44590372"
                           y3="2.00981"
                           yFract="0.44810618"
                           z3="8.60766"
                           zFract="0.3925042"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04892"
                           xFract="0.9452796"
                           y3="2.01826"
                           yFract="0.44999019"
                           z3="8.75954"
                           zFract="0.39218378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.33491"
                           xFract="0.56501621"
                           y3="4.19924"
                           yFract="0.93626035"
                           z3="10.99078"
                           zFract="0.49580363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61755"
                           xFract="0.43492256"
                           y3="4.12187"
                           yFract="0.91900997"
                           z3="10.8508"
                           zFract="0.4914028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06141"
                           xFract="0.13780884"
                           y3="0.6068"
                           yFract="0.13529181"
                           z3="5.41088"
                           zFract="0.25104464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35371"
                           xFract="0.13721933"
                           y3="2.86165"
                           yFract="0.63803198"
                           z3="5.47583"
                           zFract="0.24661221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64952"
                           xFract="0.63772703"
                           y3="0.61075"
                           yFract="0.1361725"
                           z3="5.56599"
                           zFract="0.2508834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94235"
                           xFract="0.63818512"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.63677"
                           zFract="0.24673853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21914"
                           xFract="0.28883263"
                           y3="1.26228"
                           yFract="0.28143729"
                           z3="7.66733"
                           zFract="0.35299997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5145"
                           xFract="0.2897221"
                           y3="3.50914"
                           yFract="0.78239601"
                           z3="7.68833"
                           zFract="0.34649983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80964"
                           xFract="0.79033683"
                           y3="1.25611"
                           yFract="0.28006163"
                           z3="7.82723"
                           zFract="0.35307457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10807"
                           xFract="0.79097241"
                           y3="3.5106"
                           yFract="0.78272153"
                           z3="7.83465"
                           zFract="0.34591254"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46154"
                           xFract="0.44586571"
                           y3="2.01104"
                           yFract="0.44838042"
                           z3="8.60763"
                           zFract="0.39249926"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04846"
                           xFract="0.94495743"
                           y3="2.02036"
                           yFract="0.4504584"
                           z3="8.76134"
                           zFract="0.39226646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.33146"
                           xFract="0.5644825"
                           y3="4.19804"
                           yFract="0.93599279"
                           z3="11.00885"
                           zFract="0.49666759"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61732"
                           xFract="0.43508356"
                           y3="4.12002"
                           yFract="0.9185975"
                           z3="10.8690"
                           zFract="0.49226468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06374"
                           xFract="0.13780283"
                           y3="0.61091"
                           yFract="0.13620817"
                           z3="5.41645"
                           zFract="0.25129368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.13799989"
                           y3="2.85638"
                           yFract="0.63685698"
                           z3="5.47991"
                           zFract="0.24681047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64596"
                           xFract="0.63660675"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.57328"
                           zFract="0.25123089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94066"
                           xFract="0.63801389"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.63921"
                           zFract="0.24686079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22526"
                           xFract="0.28994695"
                           y3="1.2629"
                           yFract="0.28157552"
                           z3="7.67554"
                           zFract="0.35336837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5140"
                           xFract="0.29102926"
                           y3="3.4965"
                           yFract="0.7795778"
                           z3="7.6856"
                           zFract="0.34639366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80118"
                           xFract="0.78853911"
                           y3="1.25757"
                           yFract="0.28038715"
                           z3="7.83556"
                           zFract="0.3534893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10853"
                           xFract="0.79159999"
                           y3="3.50575"
                           yFract="0.78164018"
                           z3="7.83115"
                           zFract="0.34575429"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46257"
                           xFract="0.44579274"
                           y3="2.01349"
                           yFract="0.44892667"
                           z3="8.60757"
                           zFract="0.39248936"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04754"
                           xFract="0.94431533"
                           y3="2.02454"
                           yFract="0.45139038"
                           z3="8.76494"
                           zFract="0.39243188"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32456"
                           xFract="0.56341508"
                           y3="4.19564"
                           yFract="0.93545769"
                           z3="11.0450"
                           zFract="0.49839596"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61686"
                           xFract="0.43540556"
                           y3="4.11632"
                           yFract="0.91777255"
                           z3="10.90541"
                           zFract="0.4939889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06264"
                           xFract="0.13780563"
                           y3="0.60897"
                           yFract="0.13577563"
                           z3="5.41383"
                           zFract="0.25117656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35424"
                           xFract="0.13763166"
                           y3="2.85886"
                           yFract="0.63740992"
                           z3="5.47799"
                           zFract="0.24671719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.63713479"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.56985"
                           zFract="0.25106738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94146"
                           xFract="0.63809525"
                           y3="2.85635"
                           yFract="0.6368503"
                           z3="5.63806"
                           zFract="0.24680316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22238"
                           xFract="0.28942237"
                           y3="1.26261"
                           yFract="0.28151086"
                           z3="7.67167"
                           zFract="0.3531947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51424"
                           xFract="0.29041484"
                           y3="3.50245"
                           yFract="0.78090441"
                           z3="7.68689"
                           zFract="0.34644386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80516"
                           xFract="0.7893852"
                           y3="1.25688"
                           yFract="0.2802333"
                           z3="7.83164"
                           zFract="0.35329414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10831"
                           xFract="0.79130424"
                           y3="3.50803"
                           yFract="0.78214853"
                           z3="7.8328"
                           zFract="0.34582891"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46209"
                           xFract="0.44582766"
                           y3="2.01234"
                           yFract="0.44867027"
                           z3="8.6076"
                           zFract="0.39249408"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04798"
                           xFract="0.94461919"
                           y3="2.02257"
                           yFract="0.45095115"
                           z3="8.76324"
                           zFract="0.39235374"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32781"
                           xFract="0.5639179"
                           y3="4.19677"
                           yFract="0.93570964"
                           z3="11.02797"
                           zFract="0.49758174"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61708"
                           xFract="0.43525484"
                           y3="4.11806"
                           yFract="0.9181605"
                           z3="10.88826"
                           zFract="0.49317675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06294"
                           xFract="0.13777811"
                           y3="0.60974"
                           yFract="0.13594731"
                           z3="5.41469"
                           zFract="0.25121496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35448"
                           xFract="0.13779356"
                           y3="2.85782"
                           yFract="0.63717805"
                           z3="5.4785"
                           zFract="0.24674228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64707"
                           xFract="0.63694573"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.57086"
                           zFract="0.25111546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94117"
                           xFract="0.63808028"
                           y3="2.85598"
                           yFract="0.6367678"
                           z3="5.63838"
                           zFract="0.2468197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22297"
                           xFract="0.28953088"
                           y3="1.26266"
                           yFract="0.28152201"
                           z3="7.67245"
                           zFract="0.35322969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51429"
                           xFract="0.29058887"
                           y3="3.50097"
                           yFract="0.78057443"
                           z3="7.68639"
                           zFract="0.34642261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80423"
                           xFract="0.78916431"
                           y3="1.25725"
                           yFract="0.2803158"
                           z3="7.83254"
                           zFract="0.35333864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10822"
                           xFract="0.79135347"
                           y3="3.50743"
                           yFract="0.78201475"
                           z3="7.83243"
                           zFract="0.34581273"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4623"
                           xFract="0.44584716"
                           y3="2.01253"
                           yFract="0.44871263"
                           z3="8.60781"
                           zFract="0.39250306"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04781"
                           xFract="0.94456189"
                           y3="2.02279"
                           yFract="0.4510002"
                           z3="8.76376"
                           zFract="0.39237838"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32866"
                           xFract="0.56410111"
                           y3="4.1966"
                           yFract="0.93567173"
                           z3="11.03415"
                           zFract="0.49787096"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61504"
                           xFract="0.43495041"
                           y3="4.11725"
                           yFract="0.9179799"
                           z3="10.89371"
                           zFract="0.49344095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06349"
                           xFract="0.13772896"
                           y3="0.61114"
                           yFract="0.13625945"
                           z3="5.41627"
                           zFract="0.25128553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35492"
                           xFract="0.13809076"
                           y3="2.85591"
                           yFract="0.63675219"
                           z3="5.47944"
                           zFract="0.24678852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64603"
                           xFract="0.63660029"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.57271"
                           zFract="0.25120351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94065"
                           xFract="0.63805527"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.63897"
                           zFract="0.24685016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22404"
                           xFract="0.28972775"
                           y3="1.26275"
                           yFract="0.28154208"
                           z3="7.67387"
                           zFract="0.3532934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51439"
                           xFract="0.29091141"
                           y3="3.49824"
                           yFract="0.77996575"
                           z3="7.68548"
                           zFract="0.34638397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80253"
                           xFract="0.78876124"
                           y3="1.25792"
                           yFract="0.28046518"
                           z3="7.83419"
                           zFract="0.35342023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10804"
                           xFract="0.79144084"
                           y3="3.50633"
                           yFract="0.7817695"
                           z3="7.83174"
                           zFract="0.34578255"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46267"
                           xFract="0.44587871"
                           y3="2.01289"
                           yFract="0.4487929"
                           z3="8.60819"
                           zFract="0.39251931"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0475"
                           xFract="0.94445642"
                           y3="2.0232"
                           yFract="0.45109161"
                           z3="8.7647"
                           zFract="0.39242291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.33021"
                           xFract="0.56443631"
                           y3="4.19628"
                           yFract="0.93560039"
                           z3="11.04545"
                           zFract="0.49839981"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61132"
                           xFract="0.43439782"
                           y3="4.11575"
                           yFract="0.91764546"
                           z3="10.90369"
                           zFract="0.49392474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06339"
                           xFract="0.13767853"
                           y3="0.61142"
                           yFract="0.13632188"
                           z3="5.41658"
                           zFract="0.25129996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35505"
                           xFract="0.13816365"
                           y3="2.85548"
                           yFract="0.63665632"
                           z3="5.47937"
                           zFract="0.24678556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64594"
                           xFract="0.63655846"
                           y3="0.61504"
                           yFract="0.137129"
                           z3="5.57284"
                           zFract="0.25120954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94059"
                           xFract="0.63807032"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.63892"
                           zFract="0.24684837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2235"
                           xFract="0.28964556"
                           y3="1.26255"
                           yFract="0.28149749"
                           z3="7.67351"
                           zFract="0.35327832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51455"
                           xFract="0.29089458"
                           y3="3.49867"
                           yFract="0.78006163"
                           z3="7.68519"
                           zFract="0.34636912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8030"
                           xFract="0.78884099"
                           y3="1.25802"
                           yFract="0.28048748"
                           z3="7.83401"
                           zFract="0.35341022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10781"
                           xFract="0.79139416"
                           y3="3.50635"
                           yFract="0.78177395"
                           z3="7.83188"
                           zFract="0.34578978"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46276"
                           xFract="0.44591499"
                           y3="2.01272"
                           yFract="0.44875499"
                           z3="8.60875"
                           zFract="0.39254574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04742"
                           xFract="0.94449871"
                           y3="2.02268"
                           yFract="0.45097567"
                           z3="8.76482"
                           zFract="0.39242967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32994"
                           xFract="0.56440077"
                           y3="4.19613"
                           yFract="0.93556694"
                           z3="11.0481"
                           zFract="0.49852578"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61103"
                           xFract="0.43437508"
                           y3="4.11545"
                           yFract="0.91757857"
                           z3="10.90628"
                           zFract="0.4940482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06308"
                           xFract="0.1375253"
                           y3="0.61226"
                           yFract="0.13650917"
                           z3="5.41753"
                           zFract="0.25134425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35546"
                           xFract="0.13838507"
                           y3="2.8542"
                           yFract="0.63637093"
                           z3="5.47916"
                           zFract="0.24677661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64564"
                           xFract="0.63642716"
                           y3="0.6157"
                           yFract="0.13727615"
                           z3="5.57322"
                           zFract="0.25122722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94039"
                           xFract="0.63811051"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.63877"
                           zFract="0.24684306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22189"
                           xFract="0.28939872"
                           y3="1.26197"
                           yFract="0.28136817"
                           z3="7.67246"
                           zFract="0.35323443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51502"
                           xFract="0.2908444"
                           y3="3.49994"
                           yFract="0.78034478"
                           z3="7.68435"
                           zFract="0.34632604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80438"
                           xFract="0.78907447"
                           y3="1.25832"
                           yFract="0.28055437"
                           z3="7.83346"
                           zFract="0.3533798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10711"
                           xFract="0.79125327"
                           y3="3.5064"
                           yFract="0.7817851"
                           z3="7.83228"
                           zFract="0.34581058"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46301"
                           xFract="0.44602107"
                           y3="2.0122"
                           yFract="0.44863906"
                           z3="8.61045"
                           zFract="0.39262604"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04718"
                           xFract="0.94462334"
                           y3="2.02114"
                           yFract="0.45063231"
                           z3="8.76521"
                           zFract="0.39245132"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32913"
                           xFract="0.56429638"
                           y3="4.19566"
                           yFract="0.93546215"
                           z3="11.05605"
                           zFract="0.49890375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.61019"
                           xFract="0.43431486"
                           y3="4.11453"
                           yFract="0.91737345"
                           z3="10.91404"
                           zFract="0.49441804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06248"
                           xFract="0.13722272"
                           y3="0.61394"
                           yFract="0.13688374"
                           z3="5.41941"
                           zFract="0.25143182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35627"
                           xFract="0.13882821"
                           y3="2.85162"
                           yFract="0.6357957"
                           z3="5.47872"
                           zFract="0.24675784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64504"
                           xFract="0.63616456"
                           y3="0.61702"
                           yFract="0.13757046"
                           z3="5.57399"
                           zFract="0.25126305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93999"
                           xFract="0.63819311"
                           y3="2.85291"
                           yFract="0.63608332"
                           z3="5.63846"
                           zFract="0.246832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21865"
                           xFract="0.28890227"
                           y3="1.2608"
                           yFract="0.28110731"
                           z3="7.67035"
                           zFract="0.35314624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51596"
                           xFract="0.29074181"
                           y3="3.5025"
                           yFract="0.78091556"
                           z3="7.68266"
                           zFract="0.34623937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80716"
                           xFract="0.78954529"
                           y3="1.25892"
                           yFract="0.28068814"
                           z3="7.83237"
                           zFract="0.35331938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10572"
                           xFract="0.79097455"
                           y3="3.50649"
                           yFract="0.78180517"
                           z3="7.83309"
                           zFract="0.34585263"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46351"
                           xFract="0.44623213"
                           y3="2.01117"
                           yFract="0.44840941"
                           z3="8.61383"
                           zFract="0.39278568"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0467"
                           xFract="0.94487373"
                           y3="2.01805"
                           yFract="0.44994337"
                           z3="8.76597"
                           zFract="0.3924937"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32751"
                           xFract="0.56408647"
                           y3="4.19473"
                           yFract="0.9352548"
                           z3="11.07196"
                           zFract="0.49966012"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60851"
                           xFract="0.43419331"
                           y3="4.1127"
                           yFract="0.91696543"
                           z3="10.92957"
                           zFract="0.49515818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06126"
                           xFract="0.1366148"
                           y3="0.61729"
                           yFract="0.13763065"
                           z3="5.42318"
                           zFract="0.25160749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35788"
                           xFract="0.13971144"
                           y3="2.84647"
                           yFract="0.63464746"
                           z3="5.47786"
                           zFract="0.24672125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64386"
                           xFract="0.63564434"
                           y3="0.61965"
                           yFract="0.13815684"
                           z3="5.57552"
                           zFract="0.2513342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93921"
                           xFract="0.63836106"
                           y3="2.85004"
                           yFract="0.63544342"
                           z3="5.63785"
                           zFract="0.24681029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21219"
                           xFract="0.28791214"
                           y3="1.25847"
                           yFract="0.28058781"
                           z3="7.66614"
                           zFract="0.35297028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51784"
                           xFract="0.29053885"
                           y3="3.5076"
                           yFract="0.78205265"
                           z3="7.67929"
                           zFract="0.34606653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81271"
                           xFract="0.79048388"
                           y3="1.26013"
                           yFract="0.28095792"
                           z3="7.8302"
                           zFract="0.35319903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10295"
                           xFract="0.79041793"
                           y3="3.50668"
                           yFract="0.78184753"
                           z3="7.83471"
                           zFract="0.34593669"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46451"
                           xFract="0.44665425"
                           y3="2.00911"
                           yFract="0.44795011"
                           z3="8.6206"
                           zFract="0.39310544"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04575"
                           xFract="0.94537643"
                           y3="2.01187"
                           yFract="0.44856548"
                           z3="8.76751"
                           zFract="0.39257938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.32426"
                           xFract="0.56366584"
                           y3="4.19286"
                           yFract="0.93483786"
                           z3="11.10378"
                           zFract="0.50117292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60515"
                           xFract="0.43395021"
                           y3="4.10904"
                           yFract="0.9161494"
                           z3="10.96063"
                           zFract="0.49663845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06075"
                           xFract="0.13651731"
                           y3="0.61728"
                           yFract="0.13762842"
                           z3="5.42288"
                           zFract="0.25159484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.13971781"
                           y3="2.84643"
                           yFract="0.63463854"
                           z3="5.47762"
                           zFract="0.24670997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64396"
                           xFract="0.63570921"
                           y3="0.61924"
                           yFract="0.13806543"
                           z3="5.57541"
                           zFract="0.25132941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93929"
                           xFract="0.63837875"
                           y3="2.85002"
                           yFract="0.63543896"
                           z3="5.63752"
                           zFract="0.24679453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21223"
                           xFract="0.287891"
                           y3="1.25873"
                           yFract="0.28064578"
                           z3="7.6656"
                           zFract="0.35294427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51788"
                           xFract="0.29051215"
                           y3="3.50791"
                           yFract="0.78212177"
                           z3="7.67927"
                           zFract="0.34606495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81257"
                           xFract="0.79041128"
                           y3="1.26054"
                           yFract="0.28104934"
                           z3="7.8296"
                           zFract="0.35317046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10267"
                           xFract="0.79031715"
                           y3="3.5071"
                           yFract="0.78194117"
                           z3="7.83527"
                           zFract="0.3459632"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46454"
                           xFract="0.4467389"
                           y3="2.0084"
                           yFract="0.44779181"
                           z3="8.62107"
                           zFract="0.3931287"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04567"
                           xFract="0.94552756"
                           y3="2.01037"
                           yFract="0.44823104"
                           z3="8.76795"
                           zFract="0.39260286"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.3225"
                           xFract="0.56338555"
                           y3="4.19232"
                           yFract="0.93471747"
                           z3="11.1107"
                           zFract="0.50150518"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6054"
                           xFract="0.43407851"
                           y3="4.10832"
                           yFract="0.91598887"
                           z3="10.96779"
                           zFract="0.49697652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05966"
                           xFract="0.1363077"
                           y3="0.61727"
                           yFract="0.1376262"
                           z3="5.42224"
                           zFract="0.25156782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3579"
                           xFract="0.13973085"
                           y3="2.84633"
                           yFract="0.63461624"
                           z3="5.4771"
                           zFract="0.24668559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64419"
                           xFract="0.63584918"
                           y3="0.61838"
                           yFract="0.13787368"
                           z3="5.57518"
                           zFract="0.25131934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93945"
                           xFract="0.63841523"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.63683"
                           zFract="0.24676162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21233"
                           xFract="0.28784925"
                           y3="1.25928"
                           yFract="0.28076841"
                           z3="7.66445"
                           zFract="0.35288884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51797"
                           xFract="0.29045514"
                           y3="3.50858"
                           yFract="0.78227115"
                           z3="7.67922"
                           zFract="0.34606122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81226"
                           xFract="0.79025583"
                           y3="1.2614"
                           yFract="0.28124108"
                           z3="7.82834"
                           zFract="0.35311051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10209"
                           xFract="0.79010728"
                           y3="3.50798"
                           yFract="0.78213738"
                           z3="7.83646"
                           zFract="0.34601951"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46461"
                           xFract="0.44691792"
                           y3="2.00691"
                           yFract="0.4474596"
                           z3="8.62205"
                           zFract="0.39317719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04549"
                           xFract="0.94584594"
                           y3="2.00719"
                           yFract="0.44752203"
                           z3="8.76888"
                           zFract="0.39265254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31879"
                           xFract="0.56279602"
                           y3="4.19117"
                           yFract="0.93446106"
                           z3="11.12537"
                           zFract="0.50220949"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60593"
                           xFract="0.43435201"
                           y3="4.10678"
                           yFract="0.91564551"
                           z3="10.98297"
                           zFract="0.4976933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05748"
                           xFract="0.13588957"
                           y3="0.61724"
                           yFract="0.13761951"
                           z3="5.42095"
                           zFract="0.25151334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.13975389"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.47605"
                           zFract="0.24663637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64465"
                           xFract="0.63613025"
                           y3="0.61665"
                           yFract="0.13748796"
                           z3="5.57471"
                           zFract="0.25129874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93979"
                           xFract="0.63849207"
                           y3="2.84987"
                           yFract="0.63540552"
                           z3="5.63545"
                           zFract="0.24669574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21252"
                           xFract="0.28776381"
                           y3="1.26038"
                           yFract="0.28101366"
                           z3="7.66215"
                           zFract="0.35277801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51816"
                           xFract="0.29034527"
                           y3="3.5099"
                           yFract="0.78256546"
                           z3="7.67913"
                           zFract="0.34605422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81164"
                           xFract="0.78994383"
                           y3="1.26313"
                           yFract="0.2816268"
                           z3="7.82581"
                           zFract="0.35299012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10093"
                           xFract="0.78968755"
                           y3="3.50974"
                           yFract="0.78252979"
                           z3="7.83884"
                           zFract="0.34613214"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46474"
                           xFract="0.44727402"
                           y3="2.00393"
                           yFract="0.44679518"
                           z3="8.62403"
                           zFract="0.39327515"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04513"
                           xFract="0.9464838"
                           y3="2.00082"
                           yFract="0.44610178"
                           z3="8.77075"
                           zFract="0.39275238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31136"
                           xFract="0.56161392"
                           y3="4.18888"
                           yFract="0.93395049"
                           z3="11.15471"
                           zFract="0.50361812"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6070"
                           xFract="0.43489983"
                           y3="4.10371"
                           yFract="0.91496103"
                           z3="11.01332"
                           zFract="0.49912632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05876"
                           xFract="0.13613592"
                           y3="0.61725"
                           yFract="0.13762174"
                           z3="5.4217"
                           zFract="0.25154499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3579"
                           xFract="0.13973974"
                           y3="2.84625"
                           yFract="0.63459841"
                           z3="5.47666"
                           zFract="0.24666498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64439"
                           xFract="0.63596781"
                           y3="0.61766"
                           yFract="0.13771315"
                           z3="5.57499"
                           zFract="0.251311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93959"
                           xFract="0.63844674"
                           y3="2.84993"
                           yFract="0.6354189"
                           z3="5.63626"
                           zFract="0.24673441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21241"
                           xFract="0.28781363"
                           y3="1.25974"
                           yFract="0.28087097"
                           z3="7.6635"
                           zFract="0.35284305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51805"
                           xFract="0.29040952"
                           y3="3.50913"
                           yFract="0.78239378"
                           z3="7.67918"
                           zFract="0.34605818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8120"
                           xFract="0.7901256"
                           y3="1.26212"
                           yFract="0.28140161"
                           z3="7.82729"
                           zFract="0.35306055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10161"
                           xFract="0.78993341"
                           y3="3.50871"
                           yFract="0.78230014"
                           z3="7.83745"
                           zFract="0.34606636"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46466"
                           xFract="0.4470653"
                           y3="2.00567"
                           yFract="0.44718313"
                           z3="8.62287"
                           zFract="0.39321778"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04534"
                           xFract="0.94611014"
                           y3="2.00455"
                           yFract="0.44693342"
                           z3="8.76966"
                           zFract="0.39269416"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31571"
                           xFract="0.56230608"
                           y3="4.19022"
                           yFract="0.93424925"
                           z3="11.13753"
                           zFract="0.5027933"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60638"
                           xFract="0.43458005"
                           y3="4.10551"
                           yFract="0.91536235"
                           z3="10.99555"
                           zFract="0.49828726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05839"
                           xFract="0.1360866"
                           y3="0.61705"
                           yFract="0.13757714"
                           z3="5.4212"
                           zFract="0.25152282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35781"
                           xFract="0.13969568"
                           y3="2.84649"
                           yFract="0.63465192"
                           z3="5.47653"
                           zFract="0.24665871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64452"
                           xFract="0.63604959"
                           y3="0.61715"
                           yFract="0.13759944"
                           z3="5.57479"
                           zFract="0.25130205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9397"
                           xFract="0.63845024"
                           y3="2.85009"
                           yFract="0.63545457"
                           z3="5.63603"
                           zFract="0.24672298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21281"
                           xFract="0.28784875"
                           y3="1.26012"
                           yFract="0.28095569"
                           z3="7.66325"
                           zFract="0.35282947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51797"
                           xFract="0.2903985"
                           y3="3.50909"
                           yFract="0.78238486"
                           z3="7.67937"
                           zFract="0.34606744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81155"
                           xFract="0.79000417"
                           y3="1.26243"
                           yFract="0.28147073"
                           z3="7.82687"
                           zFract="0.35304153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10154"
                           xFract="0.78988767"
                           y3="3.5090"
                           yFract="0.7823648"
                           z3="7.83788"
                           zFract="0.34608635"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46463"
                           xFract="0.44711614"
                           y3="2.00516"
                           yFract="0.44706942"
                           z3="8.62288"
                           zFract="0.39321919"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04532"
                           xFract="0.94622067"
                           y3="2.00352"
                           yFract="0.44670377"
                           z3="8.76995"
                           zFract="0.39270961"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31548"
                           xFract="0.56229049"
                           y3="4.18996"
                           yFract="0.93419128"
                           z3="11.14259"
                           zFract="0.50303298"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60555"
                           xFract="0.43448956"
                           y3="4.10488"
                           yFract="0.91522189"
                           z3="11.00038"
                           zFract="0.49851844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05728"
                           xFract="0.13593753"
                           y3="0.61646"
                           yFract="0.1374456"
                           z3="5.4197"
                           zFract="0.25145628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35751"
                           xFract="0.13955994"
                           y3="2.84719"
                           yFract="0.63480799"
                           z3="5.47611"
                           zFract="0.2466386"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64493"
                           xFract="0.63629878"
                           y3="0.61562"
                           yFract="0.13725831"
                           z3="5.57421"
                           zFract="0.25127608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9400"
                           xFract="0.63845604"
                           y3="2.85056"
                           yFract="0.63555936"
                           z3="5.63534"
                           zFract="0.24668879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21402"
                           xFract="0.28795274"
                           y3="1.26129"
                           yFract="0.28121656"
                           z3="7.66252"
                           zFract="0.3527896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51772"
                           xFract="0.29036127"
                           y3="3.50899"
                           yFract="0.78236257"
                           z3="7.67994"
                           zFract="0.3460952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81018"
                           xFract="0.78963491"
                           y3="1.26337"
                           yFract="0.28168031"
                           z3="7.82562"
                           zFract="0.35298498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10131"
                           xFract="0.78974436"
                           y3="3.50989"
                           yFract="0.78256323"
                           z3="7.8392"
                           zFract="0.34614776"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46451"
                           xFract="0.4472662"
                           y3="2.0036"
                           yFract="0.4467216"
                           z3="8.62293"
                           zFract="0.3932245"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04525"
                           xFract="0.9465481"
                           y3="2.00045"
                           yFract="0.44601928"
                           z3="8.77084"
                           zFract="0.3927569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31481"
                           xFract="0.56224759"
                           y3="4.18918"
                           yFract="0.93401737"
                           z3="11.15777"
                           zFract="0.50375194"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.60305"
                           xFract="0.43421837"
                           y3="4.10297"
                           yFract="0.91479604"
                           z3="11.01485"
                           zFract="0.4992111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05506"
                           xFract="0.13564162"
                           y3="0.61526"
                           yFract="0.13717805"
                           z3="5.4167"
                           zFract="0.25132325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35693"
                           xFract="0.1392901"
                           y3="2.84861"
                           yFract="0.63512459"
                           z3="5.47529"
                           zFract="0.24659924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64575"
                           xFract="0.63679827"
                           y3="0.61255"
                           yFract="0.13657383"
                           z3="5.57305"
                           zFract="0.25122414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94062"
                           xFract="0.6384715"
                           y3="2.8515"
                           yFract="0.63576894"
                           z3="5.63396"
                           zFract="0.24662037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21644"
                           xFract="0.28816293"
                           y3="1.26361"
                           yFract="0.28173382"
                           z3="7.66105"
                           zFract="0.35270944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51722"
                           xFract="0.29028793"
                           y3="3.50878"
                           yFract="0.78231575"
                           z3="7.68107"
                           zFract="0.34615027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80743"
                           xFract="0.78889446"
                           y3="1.26525"
                           yFract="0.28209948"
                           z3="7.82311"
                           zFract="0.35287143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10085"
                           xFract="0.78945884"
                           y3="3.51166"
                           yFract="0.78295787"
                           z3="7.84183"
                           zFract="0.34627014"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46429"
                           xFract="0.44756796"
                           y3="2.0005"
                           yFract="0.44603043"
                           z3="8.62301"
                           zFract="0.39323408"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04511"
                           xFract="0.94720406"
                           y3="1.9943"
                           yFract="0.44464808"
                           z3="8.77261"
                           zFract="0.39285103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31347"
                           xFract="0.56216178"
                           y3="4.18762"
                           yFract="0.93366956"
                           z3="11.18813"
                           zFract="0.50518988"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.59806"
                           xFract="0.43367569"
                           y3="4.09917"
                           yFract="0.91394879"
                           z3="11.04381"
                           zFract="0.50059729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05063"
                           xFract="0.13505172"
                           y3="0.61286"
                           yFract="0.13664294"
                           z3="5.41068"
                           zFract="0.2510562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35575"
                           xFract="0.13874878"
                           y3="2.85143"
                           yFract="0.63575334"
                           z3="5.47364"
                           zFract="0.24652014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64739"
                           xFract="0.63779725"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.57072"
                           zFract="0.25111981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94186"
                           xFract="0.63850132"
                           y3="2.85339"
                           yFract="0.63619034"
                           z3="5.63121"
                           zFract="0.24648397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22127"
                           xFract="0.28858027"
                           y3="1.26826"
                           yFract="0.28277058"
                           z3="7.6581"
                           zFract="0.35254864"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.29014014"
                           y3="3.50837"
                           yFract="0.78222433"
                           z3="7.68332"
                           zFract="0.34625993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80195"
                           xFract="0.78741631"
                           y3="1.26902"
                           yFract="0.28294003"
                           z3="7.8181"
                           zFract="0.35264473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09994"
                           xFract="0.78888975"
                           y3="3.5152"
                           yFract="0.78374715"
                           z3="7.84709"
                           zFract="0.34651486"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46385"
                           xFract="0.44817259"
                           y3="1.99429"
                           yFract="0.44464585"
                           z3="8.62318"
                           zFract="0.39325374"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04483"
                           xFract="0.948516"
                           y3="1.9820"
                           yFract="0.44190568"
                           z3="8.77616"
                           zFract="0.39303976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.31078"
                           xFract="0.56198824"
                           y3="4.1845"
                           yFract="0.93297392"
                           z3="11.24885"
                           zFract="0.50806577"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58809"
                           xFract="0.43259338"
                           y3="4.09156"
                           yFract="0.91225207"
                           z3="11.10171"
                           zFract="0.50336873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.04979"
                           xFract="0.13499261"
                           y3="0.61193"
                           yFract="0.13643559"
                           z3="5.40873"
                           zFract="0.25096823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35528"
                           xFract="0.13856129"
                           y3="2.8523"
                           yFract="0.63594731"
                           z3="5.47355"
                           zFract="0.2465158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64759"
                           xFract="0.63803139"
                           y3="0.60465"
                           yFract="0.13481245"
                           z3="5.56973"
                           zFract="0.25107549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94207"
                           xFract="0.63845863"
                           y3="2.85414"
                           yFract="0.63635756"
                           z3="5.63084"
                           zFract="0.24646467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22249"
                           xFract="0.28864843"
                           y3="1.26977"
                           yFract="0.28310725"
                           z3="7.6573"
                           zFract="0.35250488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51575"
                           xFract="0.29006704"
                           y3="3.50821"
                           yFract="0.78218866"
                           z3="7.68427"
                           zFract="0.34630635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80058"
                           xFract="0.78704261"
                           y3="1.2700"
                           yFract="0.28315853"
                           z3="7.81666"
                           zFract="0.35257915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09987"
                           xFract="0.78883846"
                           y3="3.51554"
                           yFract="0.78382295"
                           z3="7.84886"
                           zFract="0.34659795"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46354"
                           xFract="0.44829147"
                           y3="1.99268"
                           yFract="0.44428689"
                           z3="8.62271"
                           zFract="0.39323516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04479"
                           xFract="0.9488881"
                           y3="1.97858"
                           yFract="0.44114316"
                           z3="8.77673"
                           zFract="0.39307246"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.30739"
                           xFract="0.56147835"
                           y3="4.18319"
                           yFract="0.93268185"
                           z3="11.26748"
                           zFract="0.50895614"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58747"
                           xFract="0.43270675"
                           y3="4.08946"
                           yFract="0.91178385"
                           z3="11.12048"
                           zFract="0.50425903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.04877"
                           xFract="0.13492203"
                           y3="0.61079"
                           yFract="0.13618142"
                           z3="5.40633"
                           zFract="0.25085992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35469"
                           xFract="0.13833061"
                           y3="2.85335"
                           yFract="0.63618142"
                           z3="5.47344"
                           zFract="0.24651056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64784"
                           xFract="0.63831739"
                           y3="0.60251"
                           yFract="0.13433531"
                           z3="5.56852"
                           zFract="0.25102129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94233"
                           xFract="0.63840783"
                           y3="2.85505"
                           yFract="0.63656045"
                           z3="5.63038"
                           zFract="0.24644071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22398"
                           xFract="0.28873213"
                           y3="1.27161"
                           yFract="0.2835175"
                           z3="7.65631"
                           zFract="0.35245083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51518"
                           xFract="0.28997906"
                           y3="3.50801"
                           yFract="0.78214407"
                           z3="7.68543"
                           zFract="0.34636302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7989"
                           xFract="0.78658455"
                           y3="1.2712"
                           yFract="0.28342608"
                           z3="7.8149"
                           zFract="0.35249901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09978"
                           xFract="0.7887733"
                           y3="3.51597"
                           yFract="0.78391882"
                           z3="7.85104"
                           zFract="0.34670027"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46315"
                           xFract="0.44843486"
                           y3="1.99071"
                           yFract="0.44384766"
                           z3="8.62215"
                           zFract="0.39321317"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04474"
                           xFract="0.94934267"
                           y3="1.9744"
                           yFract="0.44021119"
                           z3="8.77744"
                           zFract="0.39311307"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.30325"
                           xFract="0.56085678"
                           y3="4.18158"
                           yFract="0.93232288"
                           z3="11.29026"
                           zFract="0.51004484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58671"
                           xFract="0.43284303"
                           y3="4.08691"
                           yFract="0.91121531"
                           z3="11.14343"
                           zFract="0.50534756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0484"
                           xFract="0.13489492"
                           y3="0.61039"
                           yFract="0.13609223"
                           z3="5.40548"
                           zFract="0.25082158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35449"
                           xFract="0.13825085"
                           y3="2.85372"
                           yFract="0.63626391"
                           z3="5.4734"
                           zFract="0.24650863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64793"
                           xFract="0.6384192"
                           y3="0.60175"
                           yFract="0.13416586"
                           z3="5.56809"
                           zFract="0.25100203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94243"
                           xFract="0.63839162"
                           y3="2.85537"
                           yFract="0.6366318"
                           z3="5.63022"
                           zFract="0.24643234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22451"
                           xFract="0.2887613"
                           y3="1.27227"
                           yFract="0.28366465"
                           z3="7.65596"
                           zFract="0.3524317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51498"
                           xFract="0.28994817"
                           y3="3.50794"
                           yFract="0.78212846"
                           z3="7.68584"
                           zFract="0.34638304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79831"
                           xFract="0.78642384"
                           y3="1.27162"
                           yFract="0.28351973"
                           z3="7.81427"
                           zFract="0.3524703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09975"
                           xFract="0.78875085"
                           y3="3.51612"
                           yFract="0.78395227"
                           z3="7.85181"
                           zFract="0.34673642"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46302"
                           xFract="0.44848748"
                           y3="1.99001"
                           yFract="0.44369158"
                           z3="8.62195"
                           zFract="0.39320529"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04473"
                           xFract="0.94950511"
                           y3="1.97292"
                           yFract="0.43988121"
                           z3="8.77769"
                           zFract="0.39312735"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.30178"
                           xFract="0.56063589"
                           y3="4.18101"
                           yFract="0.93219579"
                           z3="11.29834"
                           zFract="0.51043101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58644"
                           xFract="0.4328919"
                           y3="4.0860"
                           yFract="0.91101241"
                           z3="11.15158"
                           zFract="0.50573413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.04922"
                           xFract="0.13506455"
                           y3="0.61029"
                           yFract="0.13606994"
                           z3="5.40561"
                           zFract="0.25082551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35439"
                           xFract="0.13826928"
                           y3="2.85338"
                           yFract="0.63618811"
                           z3="5.47406"
                           zFract="0.24654061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64734"
                           xFract="0.63825183"
                           y3="0.60223"
                           yFract="0.13427288"
                           z3="5.56777"
                           zFract="0.25098784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94208"
                           xFract="0.63832173"
                           y3="2.85539"
                           yFract="0.63663625"
                           z3="5.6310"
                           zFract="0.2464701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22363"
                           xFract="0.28861449"
                           y3="1.27206"
                           yFract="0.28361783"
                           z3="7.65584"
                           zFract="0.35242893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51483"
                           xFract="0.28988141"
                           y3="3.50828"
                           yFract="0.78220427"
                           z3="7.68607"
                           zFract="0.34639375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79926"
                           xFract="0.78665081"
                           y3="1.27123"
                           yFract="0.28343277"
                           z3="7.81428"
                           zFract="0.35246868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09995"
                           xFract="0.78891612"
                           y3="3.51498"
                           yFract="0.7836981"
                           z3="7.8521"
                           zFract="0.34675142"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46278"
                           xFract="0.44838666"
                           y3="1.9905"
                           yFract="0.44380083"
                           z3="8.62148"
                           zFract="0.393183"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04474"
                           xFract="0.94946262"
                           y3="1.97332"
                           yFract="0.43997039"
                           z3="8.77689"
                           zFract="0.39308894"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.30126"
                           xFract="0.56055424"
                           y3="4.18084"
                           yFract="0.93215789"
                           z3="11.30026"
                           zFract="0.51052332"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58652"
                           xFract="0.4329318"
                           y3="4.08578"
                           yFract="0.91096336"
                           z3="11.15357"
                           zFract="0.5058281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05167"
                           xFract="0.13557264"
                           y3="0.60998"
                           yFract="0.13600082"
                           z3="5.40601"
                           zFract="0.25083782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3541"
                           xFract="0.1383265"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.47602"
                           zFract="0.24663556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64559"
                           xFract="0.63775246"
                           y3="0.60368"
                           yFract="0.13459618"
                           z3="5.56682"
                           zFract="0.25094568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94102"
                           xFract="0.63811125"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.63336"
                           zFract="0.24658434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2210"
                           xFract="0.28817823"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.65545"
                           zFract="0.35241921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51439"
                           xFract="0.28968306"
                           y3="3.5093"
                           yFract="0.78243169"
                           z3="7.68676"
                           zFract="0.34642585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8021"
                           xFract="0.78732981"
                           y3="1.27006"
                           yFract="0.28317191"
                           z3="7.81431"
                           zFract="0.35246386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10054"
                           xFract="0.7894078"
                           y3="3.51158"
                           yFract="0.78294003"
                           z3="7.85297"
                           zFract="0.34679641"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46208"
                           xFract="0.44808806"
                           y3="1.99197"
                           yFract="0.44412859"
                           z3="8.62006"
                           zFract="0.39311562"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04479"
                           xFract="0.94933568"
                           y3="1.97455"
                           yFract="0.44024463"
                           z3="8.77448"
                           zFract="0.39297311"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29971"
                           xFract="0.560309"
                           y3="4.18035"
                           yFract="0.93204864"
                           z3="11.3060"
                           zFract="0.51079925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58676"
                           xFract="0.43305039"
                           y3="4.08513"
                           yFract="0.91081844"
                           z3="11.15957"
                           zFract="0.50611139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05657"
                           xFract="0.13658881"
                           y3="0.60936"
                           yFract="0.13586259"
                           z3="5.40679"
                           zFract="0.25086149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35351"
                           xFract="0.13844011"
                           y3="2.85031"
                           yFract="0.63550362"
                           z3="5.47995"
                           zFract="0.24682598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64207"
                           xFract="0.63674986"
                           y3="0.60658"
                           yFract="0.13524276"
                           z3="5.56491"
                           zFract="0.25086093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93892"
                           xFract="0.63769304"
                           y3="2.85555"
                           yFract="0.63667193"
                           z3="5.63807"
                           zFract="0.24681229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21575"
                           xFract="0.28730541"
                           y3="1.27013"
                           yFract="0.28318752"
                           z3="7.65469"
                           zFract="0.35240067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51352"
                           xFract="0.2892883"
                           y3="3.51134"
                           yFract="0.78288652"
                           z3="7.68815"
                           zFract="0.34649049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80779"
                           xFract="0.78868974"
                           y3="1.26772"
                           yFract="0.28265019"
                           z3="7.81437"
                           zFract="0.35245418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10172"
                           xFract="0.79039115"
                           y3="3.50478"
                           yFract="0.78142391"
                           z3="7.85471"
                           zFract="0.3468864"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46068"
                           xFract="0.44749199"
                           y3="1.9949"
                           yFract="0.44478186"
                           z3="8.61723"
                           zFract="0.39298133"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04488"
                           xFract="0.94908208"
                           y3="1.97699"
                           yFract="0.44078865"
                           z3="8.76968"
                           zFract="0.39274245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.2966"
                           xFract="0.5598177"
                           y3="4.17936"
                           yFract="0.93182791"
                           z3="11.31749"
                           zFract="0.51135162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58725"
                           xFract="0.4332895"
                           y3="4.08383"
                           yFract="0.91052859"
                           z3="11.17156"
                           zFract="0.50667747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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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"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05497"
                           xFract="0.13625727"
                           y3="0.60956"
                           yFract="0.13590718"
                           z3="5.40653"
                           zFract="0.25085351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3537"
                           xFract="0.13840243"
                           y3="2.85098"
                           yFract="0.635653"
                           z3="5.47867"
                           zFract="0.24676397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64322"
                           xFract="0.63707659"
                           y3="0.60564"
                           yFract="0.13503318"
                           z3="5.56553"
                           zFract="0.25088842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93961"
                           xFract="0.63783088"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.63654"
                           zFract="0.24673823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21746"
                           xFract="0.28758936"
                           y3="1.27055"
                           yFract="0.28328116"
                           z3="7.65494"
                           zFract="0.35240682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51381"
                           xFract="0.28941766"
                           y3="3.51068"
                           yFract="0.78273937"
                           z3="7.68769"
                           zFract="0.34646907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80593"
                           xFract="0.78824574"
                           y3="1.26848"
                           yFract="0.28281963"
                           z3="7.81435"
                           zFract="0.35245733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10134"
                           xFract="0.79007113"
                           y3="3.5070"
                           yFract="0.78191888"
                           z3="7.85414"
                           zFract="0.34685692"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46114"
                           xFract="0.44768643"
                           y3="1.99395"
                           yFract="0.44457004"
                           z3="8.61815"
                           zFract="0.39302497"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04485"
                           xFract="0.94916402"
                           y3="1.9762"
                           yFract="0.44061251"
                           z3="8.77125"
                           zFract="0.39281789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29761"
                           xFract="0.55997742"
                           y3="4.17968"
                           yFract="0.93189926"
                           z3="11.31374"
                           zFract="0.51117136"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58709"
                           xFract="0.43321081"
                           y3="4.08426"
                           yFract="0.91062446"
                           z3="11.16765"
                           zFract="0.50649286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05617"
                           xFract="0.13650815"
                           y3="0.60939"
                           yFract="0.13586927"
                           z3="5.40671"
                           zFract="0.25085882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35346"
                           xFract="0.13839268"
                           y3="2.85065"
                           yFract="0.63557943"
                           z3="5.4797"
                           zFract="0.24681377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64251"
                           xFract="0.63685936"
                           y3="0.60636"
                           yFract="0.13519371"
                           z3="5.56538"
                           zFract="0.25088219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93907"
                           xFract="0.63774203"
                           y3="2.85537"
                           yFract="0.6366318"
                           z3="5.63787"
                           zFract="0.24680273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21687"
                           xFract="0.28756858"
                           y3="1.26971"
                           yFract="0.28309387"
                           z3="7.65484"
                           zFract="0.35240521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51365"
                           xFract="0.28935785"
                           y3="3.51094"
                           yFract="0.78279734"
                           z3="7.68825"
                           zFract="0.3464955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80658"
                           xFract="0.78848469"
                           y3="1.26746"
                           yFract="0.28259222"
                           z3="7.81435"
                           zFract="0.35245716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10164"
                           xFract="0.79027462"
                           y3="3.50569"
                           yFract="0.7816268"
                           z3="7.85434"
                           zFract="0.34686767"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46077"
                           xFract="0.44750717"
                           y3="1.99492"
                           yFract="0.44478632"
                           z3="8.61687"
                           zFract="0.39296406"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04484"
                           xFract="0.94903326"
                           y3="1.97736"
                           yFract="0.44087115"
                           z3="8.77013"
                           zFract="0.39276317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29902"
                           xFract="0.56024446"
                           y3="4.17973"
                           yFract="0.93191041"
                           z3="11.31688"
                           zFract="0.51131526"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58505"
                           xFract="0.43288417"
                           y3="4.08365"
                           yFract="0.91048846"
                           z3="11.17003"
                           zFract="0.50661198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05689"
                           xFract="0.13665845"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.40682"
                           zFract="0.2508621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35332"
                           xFract="0.13838672"
                           y3="2.85046"
                           yFract="0.63553706"
                           z3="5.48031"
                           zFract="0.24684326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64209"
                           xFract="0.6367304"
                           y3="0.60679"
                           yFract="0.13528958"
                           z3="5.56528"
                           zFract="0.25087797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93875"
                           xFract="0.63769016"
                           y3="2.85528"
                           yFract="0.63661173"
                           z3="5.63866"
                           zFract="0.24684105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21651"
                           xFract="0.28755563"
                           y3="1.2692"
                           yFract="0.28298017"
                           z3="7.65479"
                           zFract="0.35240474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51356"
                           xFract="0.28932379"
                           y3="3.51109"
                           yFract="0.78283078"
                           z3="7.68858"
                           zFract="0.34651107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80696"
                           xFract="0.7886259"
                           y3="1.26685"
                           yFract="0.28245621"
                           z3="7.81435"
                           zFract="0.35245708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10182"
                           xFract="0.79039604"
                           y3="3.50491"
                           yFract="0.78145289"
                           z3="7.85446"
                           zFract="0.34687411"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46055"
                           xFract="0.44740022"
                           y3="1.9955"
                           yFract="0.44491563"
                           z3="8.6161"
                           zFract="0.39292742"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04483"
                           xFract="0.94895469"
                           y3="1.97805"
                           yFract="0.44102499"
                           z3="8.76947"
                           zFract="0.39273093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29985"
                           xFract="0.56040159"
                           y3="4.17976"
                           yFract="0.93191709"
                           z3="11.31874"
                           zFract="0.51140051"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58384"
                           xFract="0.43269133"
                           y3="4.08328"
                           yFract="0.91040596"
                           z3="11.17144"
                           zFract="0.50668257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05724"
                           xFract="0.13673722"
                           y3="0.60919"
                           yFract="0.13582468"
                           z3="5.40684"
                           zFract="0.2508622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35311"
                           xFract="0.13833057"
                           y3="2.8506"
                           yFract="0.63556828"
                           z3="5.48073"
                           zFract="0.24686343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64207"
                           xFract="0.6367021"
                           y3="0.60701"
                           yFract="0.13533863"
                           z3="5.56558"
                           zFract="0.25089181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93855"
                           xFract="0.63767815"
                           y3="2.85504"
                           yFract="0.63655822"
                           z3="5.63931"
                           zFract="0.24687268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2171"
                           xFract="0.28777187"
                           y3="1.26828"
                           yFract="0.28277504"
                           z3="7.65487"
                           zFract="0.35240835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51356"
                           xFract="0.28934712"
                           y3="3.51088"
                           yFract="0.78278396"
                           z3="7.68906"
                           zFract="0.34653405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.78860212"
                           y3="1.26595"
                           yFract="0.28225555"
                           z3="7.8143"
                           zFract="0.35245807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10192"
                           xFract="0.79041871"
                           y3="3.50488"
                           yFract="0.7814462"
                           z3="7.85431"
                           zFract="0.3468668"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.46039"
                           xFract="0.44730043"
                           y3="1.99612"
                           yFract="0.44505387"
                           z3="8.61492"
                           zFract="0.39287121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04477"
                           xFract="0.94882759"
                           y3="1.97909"
                           yFract="0.44125687"
                           z3="8.76913"
                           zFract="0.39271333"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29963"
                           xFract="0.56037016"
                           y3="4.17966"
                           yFract="0.9318948"
                           z3="11.3200"
                           zFract="0.51146072"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58376"
                           xFract="0.43269586"
                           y3="4.0831"
                           yFract="0.91036583"
                           z3="11.1727"
                           zFract="0.50674251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05832"
                           xFract="0.13697934"
                           y3="0.60889"
                           yFract="0.13575779"
                           z3="5.40688"
                           zFract="0.25086147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.13816517"
                           y3="2.85101"
                           yFract="0.63565969"
                           z3="5.48199"
                           zFract="0.24692394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64203"
                           xFract="0.63661996"
                           y3="0.60768"
                           yFract="0.13548801"
                           z3="5.56646"
                           zFract="0.2509323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93794"
                           xFract="0.63763908"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.64124"
                           zFract="0.24696662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21888"
                           xFract="0.28842475"
                           y3="1.2655"
                           yFract="0.28215522"
                           z3="7.65513"
                           zFract="0.35242011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51355"
                           xFract="0.28941515"
                           y3="3.51025"
                           yFract="0.7826435"
                           z3="7.6905"
                           zFract="0.34660303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8044"
                           xFract="0.7885308"
                           y3="1.26325"
                           yFract="0.28165356"
                           z3="7.81416"
                           zFract="0.35246152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10223"
                           xFract="0.79048975"
                           y3="3.50478"
                           yFract="0.78142391"
                           z3="7.85383"
                           zFract="0.34684344"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4599"
                           xFract="0.44699579"
                           y3="1.99801"
                           yFract="0.44547526"
                           z3="8.61135"
                           zFract="0.39270115"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0446"
                           xFract="0.94844821"
                           y3="1.98221"
                           yFract="0.4419525"
                           z3="8.76811"
                           zFract="0.39266052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29897"
                           xFract="0.56027477"
                           y3="4.17937"
                           yFract="0.93183014"
                           z3="11.32377"
                           zFract="0.51164087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5835"
                           xFract="0.43270778"
                           y3="4.08254"
                           yFract="0.91024097"
                           z3="11.1765"
                           zFract="0.50692336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.06047"
                           xFract="0.13746274"
                           y3="0.60828"
                           yFract="0.13562179"
                           z3="5.40698"
                           zFract="0.250861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35123"
                           xFract="0.13782829"
                           y3="2.85185"
                           yFract="0.63584698"
                           z3="5.4845"
                           zFract="0.24704452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64194"
                           xFract="0.63645374"
                           y3="0.60902"
                           yFract="0.13578678"
                           z3="5.56822"
                           zFract="0.2510133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93671"
                           xFract="0.63755899"
                           y3="2.85291"
                           yFract="0.63608332"
                           z3="5.6451"
                           zFract="0.24715454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22244"
                           xFract="0.28972939"
                           y3="1.25995"
                           yFract="0.28091779"
                           z3="7.65564"
                           zFract="0.35244316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51353"
                           xFract="0.28955123"
                           y3="3.50899"
                           yFract="0.78236257"
                           z3="7.69337"
                           zFract="0.34674051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80056"
                           xFract="0.78838704"
                           y3="1.25786"
                           yFract="0.28045181"
                           z3="7.81387"
                           zFract="0.35246793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10284"
                           xFract="0.79062989"
                           y3="3.50458"
                           yFract="0.78137932"
                           z3="7.85288"
                           zFract="0.34679722"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45892"
                           xFract="0.44638762"
                           y3="2.00178"
                           yFract="0.44631582"
                           z3="8.60421"
                           zFract="0.39236103"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04426"
                           xFract="0.94769056"
                           y3="1.98844"
                           yFract="0.44334154"
                           z3="8.76606"
                           zFract="0.39255444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29764"
                           xFract="0.56008206"
                           y3="4.17879"
                           yFract="0.93170082"
                           z3="11.33132"
                           zFract="0.51200165"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58299"
                           xFract="0.43273247"
                           y3="4.08143"
                           yFract="0.90999349"
                           z3="11.18408"
                           zFract="0.50728408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05978"
                           xFract="0.13730713"
                           y3="0.60848"
                           yFract="0.13566638"
                           z3="5.40695"
                           zFract="0.25086124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35164"
                           xFract="0.13793754"
                           y3="2.85158"
                           yFract="0.63578678"
                           z3="5.4837"
                           zFract="0.24700607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64197"
                           xFract="0.63650729"
                           y3="0.60859"
                           yFract="0.13569091"
                           z3="5.56766"
                           zFract="0.25098753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93711"
                           xFract="0.63758523"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.64386"
                           zFract="0.24709415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2213"
                           xFract="0.28931131"
                           y3="1.26173"
                           yFract="0.28131466"
                           z3="7.65548"
                           zFract="0.35243593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51354"
                           xFract="0.28950762"
                           y3="3.5094"
                           yFract="0.78245398"
                           z3="7.69245"
                           zFract="0.34669642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80179"
                           xFract="0.7884327"
                           y3="1.25959"
                           yFract="0.28083752"
                           z3="7.81396"
                           zFract="0.35246574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10264"
                           xFract="0.79058456"
                           y3="3.50464"
                           yFract="0.78139269"
                           z3="7.85318"
                           zFract="0.34681184"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45923"
                           xFract="0.44658194"
                           y3="2.00057"
                           yFract="0.44604604"
                           z3="8.6065"
                           zFract="0.39247013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04437"
                           xFract="0.94793284"
                           y3="1.98645"
                           yFract="0.44289785"
                           z3="8.76672"
                           zFract="0.39258856"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29806"
                           xFract="0.56014216"
                           y3="4.17898"
                           yFract="0.93174319"
                           z3="11.3289"
                           zFract="0.51188602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58316"
                           xFract="0.43272535"
                           y3="4.08179"
                           yFract="0.91007375"
                           z3="11.18165"
                           zFract="0.50716841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05929"
                           xFract="0.13723239"
                           y3="0.6083"
                           yFract="0.13562625"
                           z3="5.40703"
                           zFract="0.25086673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35145"
                           xFract="0.13782639"
                           y3="2.85225"
                           yFract="0.63593616"
                           z3="5.4833"
                           zFract="0.24698664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64269"
                           xFract="0.63670091"
                           y3="0.6081"
                           yFract="0.13558166"
                           z3="5.56767"
                           zFract="0.25098674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93736"
                           xFract="0.6376691"
                           y3="2.85305"
                           yFract="0.63611453"
                           z3="5.64342"
                           zFract="0.24707322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22059"
                           xFract="0.28925956"
                           y3="1.26096"
                           yFract="0.28114298"
                           z3="7.6559"
                           zFract="0.35245907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51368"
                           xFract="0.28954246"
                           y3="3.50933"
                           yFract="0.78243837"
                           z3="7.6928"
                           zFract="0.34671264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.78857774"
                           y3="1.25905"
                           yFract="0.28071713"
                           z3="7.81433"
                           zFract="0.35248281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10245"
                           xFract="0.79056671"
                           y3="3.50447"
                           yFract="0.78135479"
                           z3="7.85298"
                           zFract="0.34680325"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45918"
                           xFract="0.44652341"
                           y3="2.00101"
                           yFract="0.44614414"
                           z3="8.60568"
                           zFract="0.39243087"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0443"
                           xFract="0.9478249"
                           y3="1.9873"
                           yFract="0.44308736"
                           z3="8.76586"
                           zFract="0.3925468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29744"
                           xFract="0.56004007"
                           y3="4.17882"
                           yFract="0.93170751"
                           z3="11.33016"
                           zFract="0.51194749"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58341"
                           xFract="0.43279367"
                           y3="4.08161"
                           yFract="0.91003362"
                           z3="11.18308"
                           zFract="0.50723542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05849"
                           xFract="0.13710994"
                           y3="0.60801"
                           yFract="0.13556159"
                           z3="5.40716"
                           zFract="0.25087565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35114"
                           xFract="0.13764651"
                           y3="2.85333"
                           yFract="0.63617696"
                           z3="5.48267"
                           zFract="0.24695603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64387"
                           xFract="0.63701567"
                           y3="0.60732"
                           yFract="0.13540775"
                           z3="5.5677"
                           zFract="0.25098605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.63780805"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.64272"
                           zFract="0.24703987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21944"
                           xFract="0.28917384"
                           y3="1.25973"
                           yFract="0.28086874"
                           z3="7.65657"
                           zFract="0.35249603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5139"
                           xFract="0.28959721"
                           y3="3.50922"
                           yFract="0.78241385"
                           z3="7.69335"
                           zFract="0.34673812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80292"
                           xFract="0.78880665"
                           y3="1.25819"
                           yFract="0.28052538"
                           z3="7.81494"
                           zFract="0.35251102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10213"
                           xFract="0.79053483"
                           y3="3.5042"
                           yFract="0.78129459"
                           z3="7.85265"
                           zFract="0.34678906"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4591"
                           xFract="0.44642798"
                           y3="2.00173"
                           yFract="0.44630467"
                           z3="8.60435"
                           zFract="0.39236719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04419"
                           xFract="0.94765037"
                           y3="1.98868"
                           yFract="0.44339505"
                           z3="8.76449"
                           zFract="0.39248022"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29645"
                           xFract="0.55987644"
                           y3="4.17857"
                           yFract="0.93165177"
                           z3="11.33219"
                           zFract="0.51204647"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58381"
                           xFract="0.4329021"
                           y3="4.08133"
                           yFract="0.90997119"
                           z3="11.18537"
                           zFract="0.5073427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05823"
                           xFract="0.13706967"
                           y3="0.60792"
                           yFract="0.13554152"
                           z3="5.40721"
                           zFract="0.25087891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35111"
                           xFract="0.13760962"
                           y3="2.85361"
                           yFract="0.63623939"
                           z3="5.48242"
                           zFract="0.24694386"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64419"
                           xFract="0.6371053"
                           y3="0.60707"
                           yFract="0.13535201"
                           z3="5.56769"
                           zFract="0.25098508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9379"
                           xFract="0.63784791"
                           y3="2.85238"
                           yFract="0.63596515"
                           z3="5.64241"
                           zFract="0.24702516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21906"
                           xFract="0.28913703"
                           y3="1.2594"
                           yFract="0.28079516"
                           z3="7.65677"
                           zFract="0.35250711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51396"
                           xFract="0.28961659"
                           y3="3.50915"
                           yFract="0.78239824"
                           z3="7.69346"
                           zFract="0.34674325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80316"
                           xFract="0.78887637"
                           y3="1.25798"
                           yFract="0.28047856"
                           z3="7.81515"
                           zFract="0.35252058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10202"
                           xFract="0.79052134"
                           y3="3.50413"
                           yFract="0.78127898"
                           z3="7.85252"
                           zFract="0.34678337"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45909"
                           xFract="0.44640827"
                           y3="2.00189"
                           yFract="0.44634034"
                           z3="8.60398"
                           zFract="0.39234951"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04415"
                           xFract="0.9475971"
                           y3="1.98909"
                           yFract="0.44348646"
                           z3="8.76406"
                           zFract="0.39245937"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29667"
                           xFract="0.55992008"
                           y3="4.17856"
                           yFract="0.93164954"
                           z3="11.33299"
                           zFract="0.51208358"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58339"
                           xFract="0.43284089"
                           y3="4.08115"
                           yFract="0.90993106"
                           z3="11.18603"
                           zFract="0.50737534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05768"
                           xFract="0.13698555"
                           y3="0.60772"
                           yFract="0.13549693"
                           z3="5.40732"
                           zFract="0.25088602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35105"
                           xFract="0.13753027"
                           y3="2.85422"
                           yFract="0.63637539"
                           z3="5.48188"
                           zFract="0.24691755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64491"
                           xFract="0.63730447"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.56766"
                           zFract="0.25098248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93816"
                           xFract="0.63793372"
                           y3="2.85206"
                           yFract="0.6358938"
                           z3="5.64172"
                           zFract="0.24699241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21821"
                           xFract="0.28905044"
                           y3="1.2587"
                           yFract="0.28063909"
                           z3="7.65721"
                           zFract="0.35253148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5141"
                           xFract="0.28966031"
                           y3="3.5090"
                           yFract="0.7823648"
                           z3="7.69371"
                           zFract="0.34675488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80368"
                           xFract="0.78902799"
                           y3="1.25752"
                           yFract="0.280376"
                           z3="7.81561"
                           zFract="0.35254154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10177"
                           xFract="0.79048967"
                           y3="3.50398"
                           yFract="0.78124554"
                           z3="7.85223"
                           zFract="0.34677066"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45905"
                           xFract="0.44636056"
                           y3="2.00225"
                           yFract="0.44642061"
                           z3="8.60318"
                           zFract="0.3923113"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04406"
                           xFract="0.94747975"
                           y3="1.98999"
                           yFract="0.44368713"
                           z3="8.76313"
                           zFract="0.39241428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29715"
                           xFract="0.5600151"
                           y3="4.17854"
                           yFract="0.93164508"
                           z3="11.33473"
                           zFract="0.51216426"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58247"
                           xFract="0.43270524"
                           y3="4.08077"
                           yFract="0.90984634"
                           z3="11.18746"
                           zFract="0.50744605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05765"
                           xFract="0.13698086"
                           y3="0.60771"
                           yFract="0.1354947"
                           z3="5.40732"
                           zFract="0.25088612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35105"
                           xFract="0.13752694"
                           y3="2.85425"
                           yFract="0.63638208"
                           z3="5.48186"
                           zFract="0.24691656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64494"
                           xFract="0.63731249"
                           y3="0.60651"
                           yFract="0.13522715"
                           z3="5.56766"
                           zFract="0.25098243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93818"
                           xFract="0.63793981"
                           y3="2.85204"
                           yFract="0.63588934"
                           z3="5.64169"
                           zFract="0.24699097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21817"
                           xFract="0.28904715"
                           y3="1.25866"
                           yFract="0.28063017"
                           z3="7.65723"
                           zFract="0.3525326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5141"
                           xFract="0.28966142"
                           y3="3.50899"
                           yFract="0.78236257"
                           z3="7.69372"
                           zFract="0.34675537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80371"
                           xFract="0.78903601"
                           y3="1.2575"
                           yFract="0.28037154"
                           z3="7.81563"
                           zFract="0.35254243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10176"
                           xFract="0.79048773"
                           y3="3.50398"
                           yFract="0.78124554"
                           z3="7.85222"
                           zFract="0.34677022"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45905"
                           xFract="0.44635834"
                           y3="2.00227"
                           yFract="0.44642507"
                           z3="8.60314"
                           zFract="0.39230939"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04405"
                           xFract="0.94747448"
                           y3="1.99002"
                           yFract="0.44369381"
                           z3="8.76309"
                           zFract="0.39241237"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29717"
                           xFract="0.56001896"
                           y3="4.17854"
                           yFract="0.93164508"
                           z3="11.3348"
                           zFract="0.51216751"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58243"
                           xFract="0.43269972"
                           y3="4.08075"
                           yFract="0.90984188"
                           z3="11.18752"
                           zFract="0.50744903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05767"
                           xFract="0.13698806"
                           y3="0.60768"
                           yFract="0.13548801"
                           z3="5.40735"
                           zFract="0.25088753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35116"
                           xFract="0.13755709"
                           y3="2.85417"
                           yFract="0.63636424"
                           z3="5.48175"
                           zFract="0.24691119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64491"
                           xFract="0.63731002"
                           y3="0.60648"
                           yFract="0.13522046"
                           z3="5.56764"
                           zFract="0.25098163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93816"
                           xFract="0.63793705"
                           y3="2.85203"
                           yFract="0.63588711"
                           z3="5.64153"
                           zFract="0.2469835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21814"
                           xFract="0.28904135"
                           y3="1.25866"
                           yFract="0.28063017"
                           z3="7.65724"
                           zFract="0.35253316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5141"
                           xFract="0.28967475"
                           y3="3.50887"
                           yFract="0.78233581"
                           z3="7.69363"
                           zFract="0.34675133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8037"
                           xFract="0.78903519"
                           y3="1.25749"
                           yFract="0.28036931"
                           z3="7.81569"
                           zFract="0.3525453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10172"
                           xFract="0.79047667"
                           y3="3.50401"
                           yFract="0.78125223"
                           z3="7.85211"
                           zFract="0.3467651"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45905"
                           xFract="0.44636389"
                           y3="2.00222"
                           yFract="0.44641392"
                           z3="8.60307"
                           zFract="0.39230617"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04403"
                           xFract="0.94745729"
                           y3="1.99014"
                           yFract="0.44372057"
                           z3="8.76301"
                           zFract="0.39240846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29711"
                           xFract="0.5600107"
                           y3="4.17851"
                           yFract="0.9316384"
                           z3="11.33515"
                           zFract="0.51218423"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58239"
                           xFract="0.43269865"
                           y3="4.08069"
                           yFract="0.9098285"
                           z3="11.18786"
                           zFract="0.50746527"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0577"
                           xFract="0.13700274"
                           y3="0.6076"
                           yFract="0.13547018"
                           z3="5.40741"
                           zFract="0.2508904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3515"
                           xFract="0.13765059"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.48144"
                           zFract="0.24689601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64481"
                           xFract="0.63730068"
                           y3="0.60639"
                           yFract="0.1352004"
                           z3="5.5676"
                           zFract="0.25098018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9381"
                           xFract="0.63792989"
                           y3="2.85199"
                           yFract="0.63587819"
                           z3="5.64104"
                           zFract="0.24696064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21804"
                           xFract="0.28902424"
                           y3="1.25864"
                           yFract="0.28062571"
                           z3="7.65726"
                           zFract="0.35253442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51408"
                           xFract="0.28970976"
                           y3="3.50852"
                           yFract="0.78225778"
                           z3="7.69336"
                           zFract="0.34673924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80367"
                           xFract="0.78902939"
                           y3="1.25749"
                           yFract="0.28036931"
                           z3="7.81588"
                           zFract="0.35255435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10161"
                           xFract="0.79044318"
                           y3="3.50412"
                           yFract="0.78127676"
                           z3="7.8518"
                           zFract="0.34675062"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45905"
                           xFract="0.44638055"
                           y3="2.00207"
                           yFract="0.44638048"
                           z3="8.60286"
                           zFract="0.39229652"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04395"
                           xFract="0.94740184"
                           y3="1.9905"
                           yFract="0.44380083"
                           z3="8.76278"
                           zFract="0.39239724"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29694"
                           xFract="0.55998672"
                           y3="4.17843"
                           yFract="0.93162056"
                           z3="11.33619"
                           zFract="0.51223389"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58225"
                           xFract="0.4326938"
                           y3="4.08049"
                           yFract="0.90978391"
                           z3="11.1889"
                           zFract="0.50751505"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05778"
                           xFract="0.13703709"
                           y3="0.60743"
                           yFract="0.13543227"
                           z3="5.40755"
                           zFract="0.25089706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.1378326"
                           y3="2.85343"
                           yFract="0.63619925"
                           z3="5.48081"
                           zFract="0.24686522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64462"
                           xFract="0.63728283"
                           y3="0.60622"
                           yFract="0.13516249"
                           z3="5.56751"
                           zFract="0.25097677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93799"
                           xFract="0.63791862"
                           y3="2.8519"
                           yFract="0.63585813"
                           z3="5.64006"
                           zFract="0.2469149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21784"
                           xFract="0.28899001"
                           y3="1.2586"
                           yFract="0.2806168"
                           z3="7.6573"
                           zFract="0.35253695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51404"
                           xFract="0.28978088"
                           y3="3.50781"
                           yFract="0.78209948"
                           z3="7.69283"
                           zFract="0.34671555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80362"
                           xFract="0.78901972"
                           y3="1.25749"
                           yFract="0.28036931"
                           z3="7.81625"
                           zFract="0.35257194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10138"
                           xFract="0.79037317"
                           y3="3.50435"
                           yFract="0.78132804"
                           z3="7.85117"
                           zFract="0.34672119"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45904"
                           xFract="0.44641304"
                           y3="2.00176"
                           yFract="0.44631136"
                           z3="8.60244"
                           zFract="0.39227726"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0438"
                           xFract="0.94729509"
                           y3="1.9912"
                           yFract="0.44395691"
                           z3="8.76232"
                           zFract="0.39237482"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29659"
                           xFract="0.55993571"
                           y3="4.17828"
                           yFract="0.93158711"
                           z3="11.33828"
                           zFract="0.5123337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58197"
                           xFract="0.43268298"
                           y3="4.0801"
                           yFract="0.90969695"
                           z3="11.19096"
                           zFract="0.50761363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05792"
                           xFract="0.13710081"
                           y3="0.6071"
                           yFract="0.1353587"
                           z3="5.40783"
                           zFract="0.2509104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3535"
                           xFract="0.13820273"
                           y3="2.85243"
                           yFract="0.63597629"
                           z3="5.47956"
                           zFract="0.24680408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64423"
                           xFract="0.6372452"
                           y3="0.60588"
                           yFract="0.13508669"
                           z3="5.56734"
                           zFract="0.25097044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93776"
                           xFract="0.63789304"
                           y3="2.85173"
                           yFract="0.63582022"
                           z3="5.63811"
                           zFract="0.24682391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21744"
                           xFract="0.28892157"
                           y3="1.25852"
                           yFract="0.28059896"
                           z3="7.65738"
                           zFract="0.35254201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51397"
                           xFract="0.28992394"
                           y3="3.5064"
                           yFract="0.7817851"
                           z3="7.69176"
                           zFract="0.34666766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8035"
                           xFract="0.78899763"
                           y3="1.25748"
                           yFract="0.28036708"
                           z3="7.81699"
                           zFract="0.35260719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10093"
                           xFract="0.79023731"
                           y3="3.50479"
                           yFract="0.78142614"
                           z3="7.84991"
                           zFract="0.34666235"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45902"
                           xFract="0.44647582"
                           y3="2.00116"
                           yFract="0.44617758"
                           z3="8.6016"
                           zFract="0.39223872"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04349"
                           xFract="0.94707745"
                           y3="1.99262"
                           yFract="0.44427351"
                           z3="8.7614"
                           zFract="0.39232996"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.2959"
                           xFract="0.55983785"
                           y3="4.17796"
                           yFract="0.93151577"
                           z3="11.34244"
                           zFract="0.51253236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58143"
                           xFract="0.43266632"
                           y3="4.07931"
                           yFract="0.90952082"
                           z3="11.1951"
                           zFract="0.50781171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05822"
                           xFract="0.13723211"
                           y3="0.60644"
                           yFract="0.13521154"
                           z3="5.40838"
                           zFract="0.25093657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35617"
                           xFract="0.13893882"
                           y3="2.85045"
                           yFract="0.63553484"
                           z3="5.47706"
                           zFract="0.24668181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64344"
                           xFract="0.63716799"
                           y3="0.6052"
                           yFract="0.13493507"
                           z3="5.5670"
                           zFract="0.25095783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93731"
                           xFract="0.63784269"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.6342"
                           zFract="0.2466414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21664"
                           xFract="0.28878467"
                           y3="1.25836"
                           yFract="0.28056328"
                           z3="7.65755"
                           zFract="0.3525526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51382"
                           xFract="0.29020925"
                           y3="3.50357"
                           yFract="0.78115413"
                           z3="7.68963"
                           zFract="0.34657239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80328"
                           xFract="0.78895621"
                           y3="1.25747"
                           yFract="0.28036485"
                           z3="7.81848"
                           zFract="0.35267809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10002"
                           xFract="0.78996364"
                           y3="3.50567"
                           yFract="0.78162234"
                           z3="7.84739"
                           zFract="0.34654469"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45898"
                           xFract="0.44660247"
                           y3="1.99995"
                           yFract="0.4459078"
                           z3="8.59992"
                           zFract="0.39216164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04287"
                           xFract="0.94664328"
                           y3="1.99545"
                           yFract="0.44490448"
                           z3="8.75955"
                           zFract="0.3922398"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29452"
                           xFract="0.55964214"
                           y3="4.17732"
                           yFract="0.93137307"
                           z3="11.35078"
                           zFract="0.51293064"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58033"
                           xFract="0.43262803"
                           y3="4.07774"
                           yFract="0.90917077"
                           z3="11.20336"
                           zFract="0.50820696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05812"
                           xFract="0.13718723"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.40819"
                           zFract="0.25092752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35526"
                           xFract="0.13868737"
                           y3="2.85113"
                           yFract="0.63568645"
                           z3="5.47791"
                           zFract="0.24672338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64371"
                           xFract="0.63719464"
                           y3="0.60543"
                           yFract="0.13498635"
                           z3="5.56711"
                           zFract="0.25096185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93746"
                           xFract="0.63785947"
                           y3="2.85151"
                           yFract="0.63577117"
                           z3="5.63553"
                           zFract="0.2467035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21691"
                           xFract="0.28883132"
                           y3="1.25841"
                           yFract="0.28057443"
                           z3="7.65749"
                           zFract="0.35254891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51387"
                           xFract="0.29011229"
                           y3="3.50453"
                           yFract="0.78136817"
                           z3="7.69036"
                           zFract="0.34660506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80336"
                           xFract="0.78897057"
                           y3="1.25748"
                           yFract="0.28036708"
                           z3="7.81797"
                           zFract="0.3526538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.79005689"
                           y3="3.50537"
                           yFract="0.78155545"
                           z3="7.84824"
                           zFract="0.34658437"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45899"
                           xFract="0.44655887"
                           y3="2.00036"
                           yFract="0.44599922"
                           z3="8.60049"
                           zFract="0.3921878"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04308"
                           xFract="0.94679161"
                           y3="1.99448"
                           yFract="0.44468821"
                           z3="8.76018"
                           zFract="0.39227052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29499"
                           xFract="0.55970857"
                           y3="4.17754"
                           yFract="0.93142212"
                           z3="11.34794"
                           zFract="0.51279501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5807"
                           xFract="0.4326407"
                           y3="4.07827"
                           yFract="0.90928894"
                           z3="11.20055"
                           zFract="0.50807252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0581"
                           xFract="0.1371878"
                           y3="0.60663"
                           yFract="0.13525391"
                           z3="5.40828"
                           zFract="0.25093189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35525"
                           xFract="0.13871764"
                           y3="2.85084"
                           yFract="0.63562179"
                           z3="5.47781"
                           zFract="0.24671918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6437"
                           xFract="0.63720604"
                           y3="0.60531"
                           yFract="0.1349596"
                           z3="5.56705"
                           zFract="0.25095925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93767"
                           xFract="0.63791784"
                           y3="2.85135"
                           yFract="0.6357355"
                           z3="5.6354"
                           zFract="0.24669703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21674"
                           xFract="0.28880068"
                           y3="1.25839"
                           yFract="0.28056997"
                           z3="7.65732"
                           zFract="0.35254142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51375"
                           xFract="0.29010242"
                           y3="3.50441"
                           yFract="0.78134141"
                           z3="7.68984"
                           zFract="0.34658109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80335"
                           xFract="0.78898862"
                           y3="1.2573"
                           yFract="0.28032695"
                           z3="7.81784"
                           zFract="0.352648"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.79004801"
                           y3="3.50545"
                           yFract="0.78157329"
                           z3="7.84765"
                           zFract="0.34655642"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45889"
                           xFract="0.44657285"
                           y3="2.00006"
                           yFract="0.44593233"
                           z3="8.60059"
                           zFract="0.39219331"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04303"
                           xFract="0.94673752"
                           y3="1.99488"
                           yFract="0.4447774"
                           z3="8.76011"
                           zFract="0.39226669"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29474"
                           xFract="0.55967245"
                           y3="4.17743"
                           yFract="0.9313976"
                           z3="11.34944"
                           zFract="0.51286664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.58049"
                           xFract="0.4326312"
                           y3="4.07799"
                           yFract="0.90922651"
                           z3="11.20201"
                           zFract="0.50814243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05806"
                           xFract="0.1371934"
                           y3="0.60651"
                           yFract="0.13522715"
                           z3="5.40854"
                           zFract="0.25094446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35523"
                           xFract="0.1388104"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.47753"
                           zFract="0.24670749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64366"
                           xFract="0.63723717"
                           y3="0.60496"
                           yFract="0.13488156"
                           z3="5.56685"
                           zFract="0.25095052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93831"
                           xFract="0.63809599"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.63504"
                           zFract="0.24667902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21624"
                           xFract="0.28871178"
                           y3="1.25832"
                           yFract="0.28055437"
                           z3="7.65681"
                           zFract="0.35251893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5134"
                           xFract="0.29007585"
                           y3="3.50404"
                           yFract="0.78125892"
                           z3="7.68828"
                           zFract="0.34650916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80334"
                           xFract="0.78904667"
                           y3="1.25676"
                           yFract="0.28020655"
                           z3="7.81746"
                           zFract="0.35263101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10035"
                           xFract="0.79002633"
                           y3="3.50568"
                           yFract="0.78162457"
                           z3="7.84588"
                           zFract="0.34647252"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45858"
                           xFract="0.44661288"
                           y3="1.99916"
                           yFract="0.44573166"
                           z3="8.60089"
                           zFract="0.39220985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04285"
                           xFract="0.94657167"
                           y3="1.99606"
                           yFract="0.44504049"
                           z3="8.7599"
                           zFract="0.39225534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29402"
                           xFract="0.55956769"
                           y3="4.17712"
                           yFract="0.93132848"
                           z3="11.35391"
                           zFract="0.51308"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57986"
                           xFract="0.43260269"
                           y3="4.07715"
                           yFract="0.90903922"
                           z3="11.20642"
                           zFract="0.50835358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05798"
                           xFract="0.13720459"
                           y3="0.60627"
                           yFract="0.13517364"
                           z3="5.40905"
                           zFract="0.25096914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35517"
                           xFract="0.13899094"
                           y3="2.84824"
                           yFract="0.63504209"
                           z3="5.47695"
                           zFract="0.2466832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6436"
                           xFract="0.63730554"
                           y3="0.60424"
                           yFract="0.13472103"
                           z3="5.56645"
                           zFract="0.25093304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93958"
                           xFract="0.63844925"
                           y3="2.84989"
                           yFract="0.63540998"
                           z3="5.63431"
                           zFract="0.24664256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21523"
                           xFract="0.28853207"
                           y3="1.25818"
                           yFract="0.28052315"
                           z3="7.65579"
                           zFract="0.35247399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5127"
                           xFract="0.29002382"
                           y3="3.50329"
                           yFract="0.7810917"
                           z3="7.68516"
                           zFract="0.34636533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80331"
                           xFract="0.78916192"
                           y3="1.25567"
                           yFract="0.27996352"
                           z3="7.81669"
                           zFract="0.35259662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10039"
                           xFract="0.78998187"
                           y3="3.50615"
                           yFract="0.78172936"
                           z3="7.84233"
                           zFract="0.34630424"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45796"
                           xFract="0.44669292"
                           y3="1.99736"
                           yFract="0.44533034"
                           z3="8.6015"
                           zFract="0.39224341"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0425"
                           xFract="0.94624301"
                           y3="1.99841"
                           yFract="0.44556444"
                           z3="8.75948"
                           zFract="0.39223262"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29257"
                           xFract="0.55935733"
                           y3="4.17649"
                           yFract="0.93118802"
                           z3="11.36286"
                           zFract="0.51350722"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57861"
                           xFract="0.43254873"
                           y3="4.07546"
                           yFract="0.90866242"
                           z3="11.21522"
                           zFract="0.50877493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05782"
                           xFract="0.13722585"
                           y3="0.6058"
                           yFract="0.13506885"
                           z3="5.41008"
                           zFract="0.25101895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35507"
                           xFract="0.13935699"
                           y3="2.84477"
                           yFract="0.63426843"
                           z3="5.4758"
                           zFract="0.24663506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64348"
                           xFract="0.63744005"
                           y3="0.60282"
                           yFract="0.13440443"
                           z3="5.56565"
                           zFract="0.25089804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94212"
                           xFract="0.63915577"
                           y3="2.84795"
                           yFract="0.63497744"
                           z3="5.63284"
                           zFract="0.24656916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21321"
                           xFract="0.28817153"
                           y3="1.25791"
                           yFract="0.28046295"
                           z3="7.65375"
                           zFract="0.35238409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51129"
                           xFract="0.28991559"
                           y3="3.50181"
                           yFract="0.78076172"
                           z3="7.67893"
                           zFract="0.34607813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80325"
                           xFract="0.78939022"
                           y3="1.25351"
                           yFract="0.27948193"
                           z3="7.81514"
                           zFract="0.35252731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10047"
                           xFract="0.78989293"
                           y3="3.50709"
                           yFract="0.78193894"
                           z3="7.83524"
                           zFract="0.34596815"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45672"
                           xFract="0.44685302"
                           y3="1.99376"
                           yFract="0.44452768"
                           z3="8.60271"
                           zFract="0.39231005"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04179"
                           xFract="0.94558153"
                           y3="2.00313"
                           yFract="0.44661681"
                           z3="8.75865"
                           zFract="0.39218765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28967"
                           xFract="0.5589355"
                           y3="4.17524"
                           yFract="0.93090932"
                           z3="11.38075"
                           zFract="0.51436118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57609"
                           xFract="0.43243693"
                           y3="4.07208"
                           yFract="0.90790882"
                           z3="11.23283"
                           zFract="0.50961815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05792"
                           xFract="0.13721187"
                           y3="0.6061"
                           yFract="0.13513574"
                           z3="5.40942"
                           zFract="0.25098704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35514"
                           xFract="0.13912174"
                           y3="2.84701"
                           yFract="0.63476785"
                           z3="5.47654"
                           zFract="0.24666601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64356"
                           xFract="0.63735334"
                           y3="0.60374"
                           yFract="0.13460955"
                           z3="5.56616"
                           zFract="0.25092032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94048"
                           xFract="0.63869877"
                           y3="2.84921"
                           yFract="0.63525837"
                           z3="5.63379"
                           zFract="0.24661658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21451"
                           xFract="0.28840398"
                           y3="1.25808"
                           yFract="0.28050086"
                           z3="7.65506"
                           zFract="0.35244182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5122"
                           xFract="0.2899849"
                           y3="3.50277"
                           yFract="0.78097576"
                           z3="7.68295"
                           zFract="0.34626344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80329"
                           xFract="0.78924246"
                           y3="1.25491"
                           yFract="0.27979407"
                           z3="7.81614"
                           zFract="0.35257201"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10042"
                           xFract="0.7899499"
                           y3="3.50649"
                           yFract="0.78180517"
                           z3="7.83981"
                           zFract="0.34618477"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45752"
                           xFract="0.44675002"
                           y3="1.99608"
                           yFract="0.44504495"
                           z3="8.60193"
                           zFract="0.39226709"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04224"
                           xFract="0.94600616"
                           y3="2.00009"
                           yFract="0.44593902"
                           z3="8.75919"
                           zFract="0.39221689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29154"
                           xFract="0.55920707"
                           y3="4.17605"
                           yFract="0.93108992"
                           z3="11.36921"
                           zFract="0.51381033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57771"
                           xFract="0.432508"
                           y3="4.07426"
                           yFract="0.90839487"
                           z3="11.22148"
                           zFract="0.50907469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0577"
                           xFract="0.13725819"
                           y3="0.6053"
                           yFract="0.13495737"
                           z3="5.40857"
                           zFract="0.25094894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3545"
                           xFract="0.13900245"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.47653"
                           zFract="0.24666745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64416"
                           xFract="0.63746267"
                           y3="0.6038"
                           yFract="0.13462293"
                           z3="5.56518"
                           zFract="0.25087228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9406"
                           xFract="0.63878861"
                           y3="2.84861"
                           yFract="0.63512459"
                           z3="5.63453"
                           zFract="0.24665213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21436"
                           xFract="0.28834388"
                           y3="1.25836"
                           yFract="0.28056328"
                           z3="7.65512"
                           zFract="0.35244461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51208"
                           xFract="0.29004278"
                           y3="3.50204"
                           yFract="0.780813"
                           z3="7.68258"
                           zFract="0.34624756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80287"
                           xFract="0.7891024"
                           y3="1.25544"
                           yFract="0.27991224"
                           z3="7.81574"
                           zFract="0.35255348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10026"
                           xFract="0.79001004"
                           y3="3.50567"
                           yFract="0.78162234"
                           z3="7.83909"
                           zFract="0.34615265"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45708"
                           xFract="0.44677824"
                           y3="1.99506"
                           yFract="0.44481753"
                           z3="8.60199"
                           zFract="0.39227289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04201"
                           xFract="0.94588728"
                           y3="2.00076"
                           yFract="0.4460884"
                           z3="8.75877"
                           zFract="0.39219664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.29081"
                           xFract="0.55910481"
                           y3="4.1757"
                           yFract="0.93101188"
                           z3="11.37473"
                           zFract="0.51407329"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57678"
                           xFract="0.43244816"
                           y3="4.07318"
                           yFract="0.90815407"
                           z3="11.22684"
                           zFract="0.50933189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05746"
                           xFract="0.13731174"
                           y3="0.6044"
                           yFract="0.13475671"
                           z3="5.40762"
                           zFract="0.25090634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35379"
                           xFract="0.13886963"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.47651"
                           zFract="0.24666863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64484"
                           xFract="0.63758636"
                           y3="0.60387"
                           yFract="0.13463854"
                           z3="5.56407"
                           zFract="0.25081786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94073"
                           xFract="0.63888926"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.63535"
                           zFract="0.24669155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21419"
                           xFract="0.28827659"
                           y3="1.25867"
                           yFract="0.2806324"
                           z3="7.65518"
                           zFract="0.35244741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51195"
                           xFract="0.29010761"
                           y3="3.50123"
                           yFract="0.7806324"
                           z3="7.68216"
                           zFract="0.34622948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80239"
                           xFract="0.78894408"
                           y3="1.25603"
                           yFract="0.28004379"
                           z3="7.81528"
                           zFract="0.35253219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10009"
                           xFract="0.79008047"
                           y3="3.50474"
                           yFract="0.78141499"
                           z3="7.83827"
                           zFract="0.34611603"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45659"
                           xFract="0.44681123"
                           y3="1.99391"
                           yFract="0.44456113"
                           z3="8.60206"
                           zFract="0.39227952"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04174"
                           xFract="0.94575067"
                           y3="2.00152"
                           yFract="0.44625785"
                           z3="8.75829"
                           zFract="0.39217351"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28998"
                           xFract="0.55898766"
                           y3="4.17531"
                           yFract="0.93092493"
                           z3="11.38093"
                           zFract="0.51436866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57573"
                           xFract="0.43237955"
                           y3="4.07197"
                           yFract="0.90788429"
                           z3="11.23287"
                           zFract="0.50962126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05697"
                           xFract="0.13741803"
                           y3="0.60259"
                           yFract="0.13435315"
                           z3="5.40572"
                           zFract="0.25082119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35236"
                           xFract="0.13860206"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.47647"
                           zFract="0.246671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6462"
                           xFract="0.63783263"
                           y3="0.60402"
                           yFract="0.13467198"
                           z3="5.56185"
                           zFract="0.25070902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94099"
                           xFract="0.63908946"
                           y3="2.84658"
                           yFract="0.63467198"
                           z3="5.63701"
                           zFract="0.24677132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21385"
                           xFract="0.28814089"
                           y3="1.2593"
                           yFract="0.28077287"
                           z3="7.65531"
                           zFract="0.35245347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51169"
                           xFract="0.29023948"
                           y3="3.49959"
                           yFract="0.78026675"
                           z3="7.68133"
                           zFract="0.34619384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80145"
                           xFract="0.78863018"
                           y3="1.25722"
                           yFract="0.28030911"
                           z3="7.81438"
                           zFract="0.35249048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09974"
                           xFract="0.79021715"
                           y3="3.5029"
                           yFract="0.78100474"
                           z3="7.83663"
                           zFract="0.34604279"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45562"
                           xFract="0.44688025"
                           y3="1.9916"
                           yFract="0.44404609"
                           z3="8.6022"
                           zFract="0.39229278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04121"
                           xFract="0.9454794"
                           y3="2.00304"
                           yFract="0.44659675"
                           z3="8.75735"
                           zFract="0.39212818"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28833"
                           xFract="0.55875529"
                           y3="4.17453"
                           yFract="0.93075102"
                           z3="11.39334"
                           zFract="0.51495985"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57364"
                           xFract="0.43224315"
                           y3="4.06956"
                           yFract="0.90734696"
                           z3="11.24493"
                           zFract="0.51019994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05712"
                           xFract="0.13738484"
                           y3="0.60315"
                           yFract="0.13447801"
                           z3="5.4063"
                           zFract="0.25084717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3528"
                           xFract="0.1386849"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.47648"
                           zFract="0.24667017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64578"
                           xFract="0.63775698"
                           y3="0.60397"
                           yFract="0.13466083"
                           z3="5.56253"
                           zFract="0.25074237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94091"
                           xFract="0.63902735"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.6365"
                           zFract="0.24674681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21395"
                           xFract="0.28818132"
                           y3="1.25911"
                           yFract="0.2807305"
                           z3="7.65527"
                           zFract="0.35245161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51177"
                           xFract="0.29019831"
                           y3="3.5001"
                           yFract="0.78038046"
                           z3="7.68159"
                           zFract="0.34620501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80174"
                           xFract="0.78872734"
                           y3="1.25685"
                           yFract="0.28022662"
                           z3="7.81466"
                           zFract="0.35250346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09985"
                           xFract="0.79017512"
                           y3="3.50347"
                           yFract="0.78113183"
                           z3="7.83713"
                           zFract="0.3460651"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45592"
                           xFract="0.4468594"
                           y3="1.99231"
                           yFract="0.44420439"
                           z3="8.60216"
                           zFract="0.39228884"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04137"
                           xFract="0.94556253"
                           y3="2.00257"
                           yFract="0.44649196"
                           z3="8.75764"
                           zFract="0.39214218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28884"
                           xFract="0.55882724"
                           y3="4.17477"
                           yFract="0.93080453"
                           z3="11.38952"
                           zFract="0.51477787"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57428"
                           xFract="0.43228469"
                           y3="4.0703"
                           yFract="0.90751195"
                           z3="11.24122"
                           zFract="0.51002193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05716"
                           xFract="0.13746143"
                           y3="0.60253"
                           yFract="0.13433977"
                           z3="5.40578"
                           zFract="0.25082357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.13862275"
                           y3="2.84689"
                           yFract="0.6347411"
                           z3="5.47644"
                           zFract="0.24666914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64597"
                           xFract="0.63778261"
                           y3="0.60407"
                           yFract="0.13468313"
                           z3="5.56201"
                           zFract="0.25071714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94071"
                           xFract="0.63901756"
                           y3="2.84674"
                           yFract="0.63470766"
                           z3="5.63686"
                           zFract="0.24676479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21384"
                           xFract="0.28818782"
                           y3="1.25886"
                           yFract="0.28067476"
                           z3="7.65519"
                           zFract="0.35244858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51166"
                           xFract="0.29019037"
                           y3="3.49998"
                           yFract="0.7803537"
                           z3="7.68185"
                           zFract="0.34621779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80156"
                           xFract="0.78868255"
                           y3="1.25694"
                           yFract="0.28024668"
                           z3="7.81434"
                           zFract="0.35248874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09968"
                           xFract="0.79015891"
                           y3="3.50332"
                           yFract="0.78109839"
                           z3="7.83712"
                           zFract="0.34606537"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45563"
                           xFract="0.44686664"
                           y3="1.99174"
                           yFract="0.4440773"
                           z3="8.60225"
                           zFract="0.39229488"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04117"
                           xFract="0.94550942"
                           y3="2.0027"
                           yFract="0.44652094"
                           z3="8.75742"
                           zFract="0.39213217"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28754"
                           xFract="0.55861478"
                           y3="4.17442"
                           yFract="0.93072649"
                           z3="11.3932"
                           zFract="0.51495571"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57442"
                           xFract="0.43238173"
                           y3="4.06967"
                           yFract="0.90737149"
                           z3="11.24512"
                           zFract="0.51020646"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05718"
                           xFract="0.13749306"
                           y3="0.60228"
                           yFract="0.13428403"
                           z3="5.40558"
                           zFract="0.2508145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35236"
                           xFract="0.1385965"
                           y3="2.8469"
                           yFract="0.63474333"
                           z3="5.47643"
                           zFract="0.24666903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64605"
                           xFract="0.63779363"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.5618"
                           zFract="0.25070694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94062"
                           xFract="0.63901127"
                           y3="2.84664"
                           yFract="0.63468536"
                           z3="5.6370"
                           zFract="0.24677182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2138"
                           xFract="0.28819008"
                           y3="1.25877"
                           yFract="0.2806547"
                           z3="7.65516"
                           zFract="0.35244743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51161"
                           xFract="0.29018626"
                           y3="3.49993"
                           yFract="0.78034255"
                           z3="7.68195"
                           zFract="0.34622273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80149"
                           xFract="0.78866457"
                           y3="1.25698"
                           yFract="0.2802556"
                           z3="7.81421"
                           zFract="0.35248275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09962"
                           xFract="0.79015397"
                           y3="3.50326"
                           yFract="0.78108501"
                           z3="7.83712"
                           zFract="0.34606564"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45552"
                           xFract="0.44687091"
                           y3="1.99151"
                           yFract="0.44402602"
                           z3="8.60228"
                           zFract="0.39229699"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04109"
                           xFract="0.9454884"
                           y3="2.00275"
                           yFract="0.44653209"
                           z3="8.75734"
                           zFract="0.39212854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28701"
                           xFract="0.55852787"
                           y3="4.17428"
                           yFract="0.93069528"
                           z3="11.39467"
                           zFract="0.51502678"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57447"
                           xFract="0.43242027"
                           y3="4.06941"
                           yFract="0.90731352"
                           z3="11.24668"
                           zFract="0.5102803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05742"
                           xFract="0.13758722"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.40537"
                           zFract="0.25080463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35227"
                           xFract="0.13857799"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.47639"
                           zFract="0.24666739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6459"
                           xFract="0.63775131"
                           y3="0.60423"
                           yFract="0.1347188"
                           z3="5.56168"
                           zFract="0.25070152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94022"
                           xFract="0.63893504"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.63702"
                           zFract="0.24677393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21369"
                           xFract="0.28823546"
                           y3="1.25817"
                           yFract="0.28052092"
                           z3="7.65496"
                           zFract="0.35243932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51147"
                           xFract="0.29012587"
                           y3="3.50023"
                           yFract="0.78040944"
                           z3="7.68261"
                           zFract="0.34625376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80149"
                           xFract="0.78869345"
                           y3="1.25672"
                           yFract="0.28019763"
                           z3="7.81394"
                           zFract="0.35247045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09945"
                           xFract="0.79008001"
                           y3="3.50363"
                           yFract="0.7811675"
                           z3="7.83761"
                           zFract="0.34608862"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45534"
                           xFract="0.4468661"
                           y3="1.99124"
                           yFract="0.44396582"
                           z3="8.60238"
                           zFract="0.39230268"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04092"
                           xFract="0.94548775"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.75727"
                           zFract="0.39212622"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28672"
                           xFract="0.55848846"
                           y3="4.17413"
                           yFract="0.93066183"
                           z3="11.39749"
                           zFract="0.51516083"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5739"
                           xFract="0.43237338"
                           y3="4.06884"
                           yFract="0.90718643"
                           z3="11.2494"
                           zFract="0.51041115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05815"
                           xFract="0.13787273"
                           y3="0.60055"
                           yFract="0.13389831"
                           z3="5.40476"
                           zFract="0.25077593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3520"
                           xFract="0.13852357"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.47626"
                           zFract="0.246662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64544"
                           xFract="0.63762573"
                           y3="0.60456"
                           yFract="0.13479238"
                           z3="5.56132"
                           zFract="0.25068532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93901"
                           xFract="0.63870445"
                           y3="2.8466"
                           yFract="0.63467644"
                           z3="5.63709"
                           zFract="0.24678078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21338"
                           xFract="0.28837655"
                           y3="1.25636"
                           yFract="0.28011737"
                           z3="7.65436"
                           zFract="0.35241494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51104"
                           xFract="0.28994278"
                           y3="3.50113"
                           yFract="0.78061011"
                           z3="7.68461"
                           zFract="0.34634779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80148"
                           xFract="0.78877814"
                           y3="1.25594"
                           yFract="0.28002372"
                           z3="7.81314"
                           zFract="0.35243406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09894"
                           xFract="0.78985925"
                           y3="3.50473"
                           yFract="0.78141276"
                           z3="7.8391"
                           zFract="0.3461585"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45479"
                           xFract="0.44684751"
                           y3="1.99045"
                           yFract="0.44378969"
                           z3="8.60269"
                           zFract="0.3923202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04042"
                           xFract="0.9454866"
                           y3="2.0016"
                           yFract="0.44627568"
                           z3="8.75707"
                           zFract="0.39211967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28585"
                           xFract="0.55837246"
                           y3="4.17366"
                           yFract="0.93055704"
                           z3="11.40594"
                           zFract="0.51556254"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5722"
                           xFract="0.43223352"
                           y3="4.06714"
                           yFract="0.9068074"
                           z3="11.25754"
                           zFract="0.51080269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0596"
                           xFract="0.13844293"
                           y3="0.59794"
                           yFract="0.13331639"
                           z3="5.40354"
                           zFract="0.25071858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35145"
                           xFract="0.13841058"
                           y3="2.84699"
                           yFract="0.6347634"
                           z3="5.4760"
                           zFract="0.24665123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64452"
                           xFract="0.63737234"
                           y3="0.60524"
                           yFract="0.13494399"
                           z3="5.56059"
                           zFract="0.25065242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93659"
                           xFract="0.63824215"
                           y3="2.84655"
                           yFract="0.63466529"
                           z3="5.63724"
                           zFract="0.24679492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21275"
                           xFract="0.28865568"
                           y3="1.25275"
                           yFract="0.27931248"
                           z3="7.65316"
                           zFract="0.35236621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51018"
                           xFract="0.2895755"
                           y3="3.50294"
                           yFract="0.78101366"
                           z3="7.68859"
                           zFract="0.34653491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80147"
                           xFract="0.78894947"
                           y3="1.25438"
                           yFract="0.27967591"
                           z3="7.81152"
                           zFract="0.35236032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09793"
                           xFract="0.78941965"
                           y3="3.50693"
                           yFract="0.78190327"
                           z3="7.84208"
                           zFract="0.34629825"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4537"
                           xFract="0.44681226"
                           y3="1.98887"
                           yFract="0.44343741"
                           z3="8.6033"
                           zFract="0.39235475"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0394"
                           xFract="0.94548043"
                           y3="1.99988"
                           yFract="0.44589219"
                           z3="8.75667"
                           zFract="0.39210662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.2841"
                           xFract="0.55813742"
                           y3="4.17273"
                           yFract="0.93034969"
                           z3="11.42285"
                           zFract="0.51636645"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5688"
                           xFract="0.43195382"
                           y3="4.06374"
                           yFract="0.90604934"
                           z3="11.27382"
                           zFract="0.51158577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05901"
                           xFract="0.13821225"
                           y3="0.59899"
                           yFract="0.1335505"
                           z3="5.40403"
                           zFract="0.25074164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35167"
                           xFract="0.13845533"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.47611"
                           zFract="0.24665582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64489"
                           xFract="0.63747497"
                           y3="0.60496"
                           yFract="0.13488156"
                           z3="5.56088"
                           zFract="0.25066549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93757"
                           xFract="0.63842939"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.63718"
                           zFract="0.24678922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2130"
                           xFract="0.28854186"
                           y3="1.25421"
                           yFract="0.279638"
                           z3="7.65364"
                           zFract="0.35238568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51053"
                           xFract="0.28972424"
                           y3="3.50221"
                           yFract="0.7808509"
                           z3="7.68698"
                           zFract="0.34645921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80147"
                           xFract="0.7888795"
                           y3="1.25501"
                           yFract="0.27981637"
                           z3="7.81217"
                           zFract="0.35238991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09834"
                           xFract="0.78959776"
                           y3="3.50604"
                           yFract="0.78170484"
                           z3="7.84088"
                           zFract="0.34624197"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45414"
                           xFract="0.44682624"
                           y3="1.98951"
                           yFract="0.4435801"
                           z3="8.60305"
                           zFract="0.39234062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03981"
                           xFract="0.94548306"
                           y3="2.00057"
                           yFract="0.44604604"
                           z3="8.75683"
                           zFract="0.39211183"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28481"
                           xFract="0.5582336"
                           y3="4.1731"
                           yFract="0.93043218"
                           z3="11.41602"
                           zFract="0.51604175"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57018"
                           xFract="0.43206846"
                           y3="4.06511"
                           yFract="0.90635479"
                           z3="11.26724"
                           zFract="0.51126926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05916"
                           xFract="0.1382679"
                           y3="0.59875"
                           yFract="0.13349699"
                           z3="5.40394"
                           zFract="0.25073736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35155"
                           xFract="0.13843102"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.47617"
                           zFract="0.24665898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64473"
                           xFract="0.63743959"
                           y3="0.6050"
                           yFract="0.13489048"
                           z3="5.56086"
                           zFract="0.25066494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93728"
                           xFract="0.63837332"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.63721"
                           zFract="0.24679148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21292"
                           xFract="0.28856749"
                           y3="1.25384"
                           yFract="0.27955551"
                           z3="7.65351"
                           zFract="0.3523804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51038"
                           xFract="0.28967969"
                           y3="3.50235"
                           yFract="0.78088212"
                           z3="7.68762"
                           zFract="0.34648958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80146"
                           xFract="0.78889534"
                           y3="1.25485"
                           yFract="0.2797807"
                           z3="7.81199"
                           zFract="0.35238172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09822"
                           xFract="0.7895479"
                           y3="3.50628"
                           yFract="0.78175835"
                           z3="7.84137"
                           zFract="0.34626502"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4540"
                           xFract="0.44682028"
                           y3="1.98932"
                           yFract="0.44353774"
                           z3="8.60307"
                           zFract="0.39234228"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03969"
                           xFract="0.94549762"
                           y3="2.00023"
                           yFract="0.44597023"
                           z3="8.75675"
                           zFract="0.39210897"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28412"
                           xFract="0.5581213"
                           y3="4.17291"
                           yFract="0.93038982"
                           z3="11.41837"
                           zFract="0.51615486"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.57012"
                           xFract="0.43210461"
                           y3="4.06468"
                           yFract="0.90625892"
                           z3="11.26969"
                           zFract="0.51138567"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0596"
                           xFract="0.13843293"
                           y3="0.59803"
                           yFract="0.13333645"
                           z3="5.40367"
                           zFract="0.25072456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35118"
                           xFract="0.13835727"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.47635"
                           zFract="0.2466685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64427"
                           xFract="0.63733956"
                           y3="0.6051"
                           yFract="0.13491278"
                           z3="5.56079"
                           zFract="0.2506628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93642"
                           xFract="0.63820706"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.6373"
                           zFract="0.2467982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21266"
                           xFract="0.28863939"
                           y3="1.25274"
                           yFract="0.27931025"
                           z3="7.65311"
                           zFract="0.35236413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50995"
                           xFract="0.28954991"
                           y3="3.50277"
                           yFract="0.78097576"
                           z3="7.68952"
                           zFract="0.3465797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80142"
                           xFract="0.78894091"
                           y3="1.25437"
                           yFract="0.27967368"
                           z3="7.81144"
                           zFract="0.35235671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09785"
                           xFract="0.78939974"
                           y3="3.50697"
                           yFract="0.78191219"
                           z3="7.84282"
                           zFract="0.3463333"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45358"
                           xFract="0.44680239"
                           y3="1.98875"
                           yFract="0.44341066"
                           z3="8.60311"
                           zFract="0.39234633"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03932"
                           xFract="0.94553826"
                           y3="1.99922"
                           yFract="0.44574504"
                           z3="8.75648"
                           zFract="0.392099"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28208"
                           xFract="0.55779244"
                           y3="4.17232"
                           yFract="0.93025828"
                           z3="11.42534"
                           zFract="0.51649036"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56994"
                           xFract="0.43221086"
                           y3="4.06341"
                           yFract="0.90597576"
                           z3="11.27692"
                           zFract="0.5117292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05956"
                           xFract="0.13841632"
                           y3="0.59811"
                           yFract="0.13335429"
                           z3="5.40376"
                           zFract="0.25072879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35099"
                           xFract="0.13831943"
                           y3="2.84701"
                           yFract="0.63476785"
                           z3="5.47659"
                           zFract="0.24668034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64414"
                           xFract="0.63732553"
                           y3="0.6050"
                           yFract="0.13489048"
                           z3="5.5609"
                           zFract="0.25066853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63819575"
                           y3="2.84655"
                           yFract="0.63466529"
                           z3="5.63738"
                           zFract="0.24680221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21262"
                           xFract="0.28862167"
                           y3="1.25283"
                           yFract="0.27933032"
                           z3="7.65313"
                           zFract="0.35236504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50982"
                           xFract="0.28954477"
                           y3="3.50259"
                           yFract="0.78093563"
                           z3="7.69004"
                           zFract="0.3466049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80136"
                           xFract="0.78892376"
                           y3="1.25442"
                           yFract="0.27968482"
                           z3="7.81141"
                           zFract="0.35235538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09778"
                           xFract="0.78939287"
                           y3="3.50691"
                           yFract="0.78189881"
                           z3="7.84323"
                           zFract="0.34635294"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45351"
                           xFract="0.44679885"
                           y3="1.98866"
                           yFract="0.44339059"
                           z3="8.60298"
                           zFract="0.39234056"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03927"
                           xFract="0.94557191"
                           y3="1.99883"
                           yFract="0.44565809"
                           z3="8.75635"
                           zFract="0.39209366"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28178"
                           xFract="0.55774776"
                           y3="4.1722"
                           yFract="0.93023152"
                           z3="11.42723"
                           zFract="0.51658054"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56965"
                           xFract="0.43219589"
                           y3="4.06304"
                           yFract="0.90589326"
                           z3="11.27878"
                           zFract="0.51181835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05942"
                           xFract="0.1383637"
                           y3="0.59834"
                           yFract="0.13340557"
                           z3="5.40402"
                           zFract="0.25074107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35042"
                           xFract="0.13820479"
                           y3="2.84705"
                           yFract="0.63477677"
                           z3="5.47733"
                           zFract="0.24671681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64377"
                           xFract="0.63728843"
                           y3="0.60469"
                           yFract="0.13482136"
                           z3="5.56123"
                           zFract="0.25068568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93613"
                           xFract="0.63815877"
                           y3="2.8465"
                           yFract="0.63465415"
                           z3="5.63762"
                           zFract="0.24681424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21249"
                           xFract="0.28856766"
                           y3="1.25309"
                           yFract="0.27938829"
                           z3="7.65318"
                           zFract="0.35236734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50942"
                           xFract="0.28952741"
                           y3="3.50205"
                           yFract="0.78081523"
                           z3="7.69159"
                           zFract="0.34668003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80116"
                           xFract="0.78886843"
                           y3="1.25457"
                           yFract="0.27971827"
                           z3="7.8113"
                           zFract="0.35235052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0976"
                           xFract="0.78937917"
                           y3="3.50672"
                           yFract="0.78185645"
                           z3="7.84444"
                           zFract="0.34641083"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45328"
                           xFract="0.4467877"
                           y3="1.98836"
                           yFract="0.4433237"
                           z3="8.60258"
                           zFract="0.39232286"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03914"
                           xFract="0.94567561"
                           y3="1.99767"
                           yFract="0.44539945"
                           z3="8.75596"
                           zFract="0.39207759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.28086"
                           xFract="0.55760988"
                           y3="4.17184"
                           yFract="0.93015126"
                           z3="11.43289"
                           zFract="0.51685066"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56878"
                           xFract="0.43215319"
                           y3="4.06191"
                           yFract="0.90564132"
                           z3="11.28435"
                           zFract="0.51208537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05913"
                           xFract="0.13825544"
                           y3="0.59881"
                           yFract="0.13351036"
                           z3="5.40455"
                           zFract="0.25076611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34928"
                           xFract="0.13797551"
                           y3="2.84713"
                           yFract="0.63479461"
                           z3="5.47879"
                           zFract="0.24678881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64303"
                           xFract="0.63721311"
                           y3="0.60408"
                           yFract="0.13468536"
                           z3="5.56188"
                           zFract="0.25071948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93569"
                           xFract="0.63808592"
                           y3="2.84639"
                           yFract="0.63462962"
                           z3="5.63811"
                           zFract="0.2468388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21223"
                           xFract="0.28845964"
                           y3="1.25361"
                           yFract="0.27950423"
                           z3="7.65328"
                           zFract="0.35237193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50862"
                           xFract="0.28949159"
                           y3="3.50098"
                           yFract="0.78057666"
                           z3="7.69469"
                           zFract="0.34683029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80078"
                           xFract="0.78876165"
                           y3="1.25487"
                           yFract="0.27978516"
                           z3="7.81108"
                           zFract="0.35234074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09722"
                           xFract="0.7893468"
                           y3="3.50635"
                           yFract="0.78177395"
                           z3="7.84687"
                           zFract="0.34652711"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45283"
                           xFract="0.44676512"
                           y3="1.98778"
                           yFract="0.44319438"
                           z3="8.6018"
                           zFract="0.39228835"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03886"
                           xFract="0.94587803"
                           y3="1.99536"
                           yFract="0.44488442"
                           z3="8.75518"
                           zFract="0.39204548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27901"
                           xFract="0.55733108"
                           y3="4.17113"
                           yFract="0.92999295"
                           z3="11.44422"
                           zFract="0.51739139"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56705"
                           xFract="0.43206974"
                           y3="4.05965"
                           yFract="0.90513743"
                           z3="11.2955"
                           zFract="0.51261986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05857"
                           xFract="0.13804278"
                           y3="0.59975"
                           yFract="0.13371995"
                           z3="5.4056"
                           zFract="0.25081566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34699"
                           xFract="0.13751501"
                           y3="2.84729"
                           yFract="0.63483028"
                           z3="5.48173"
                           zFract="0.24693377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64155"
                           xFract="0.63706359"
                           y3="0.60285"
                           yFract="0.13441112"
                           z3="5.56318"
                           zFract="0.2507871"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93481"
                           xFract="0.63794133"
                           y3="2.84616"
                           yFract="0.63457834"
                           z3="5.63909"
                           zFract="0.24688793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2117"
                           xFract="0.28824056"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.65348"
                           zFract="0.35238114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50704"
                           xFract="0.2894238"
                           y3="3.49884"
                           yFract="0.78009953"
                           z3="7.70088"
                           zFract="0.34713028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80001"
                           xFract="0.78854726"
                           y3="1.25546"
                           yFract="0.2799167"
                           z3="7.81064"
                           zFract="0.35232123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09646"
                           xFract="0.78928206"
                           y3="3.50561"
                           yFract="0.78160896"
                           z3="7.85172"
                           zFract="0.34675922"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45192"
                           xFract="0.44671913"
                           y3="1.98661"
                           yFract="0.44293352"
                           z3="8.60023"
                           zFract="0.39221891"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03831"
                           xFract="0.94628703"
                           y3="1.99072"
                           yFract="0.44384989"
                           z3="8.75362"
                           zFract="0.39198126"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27533"
                           xFract="0.55677734"
                           y3="4.16971"
                           yFract="0.92967635"
                           z3="11.46687"
                           zFract="0.51847232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56358"
                           xFract="0.431902"
                           y3="4.05512"
                           yFract="0.90412743"
                           z3="11.3178"
                           zFract="0.51368887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0588"
                           xFract="0.13813056"
                           y3="0.59936"
                           yFract="0.13363299"
                           z3="5.40517"
                           zFract="0.25079537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34792"
                           xFract="0.13770147"
                           y3="2.84723"
                           yFract="0.63481691"
                           z3="5.48053"
                           zFract="0.24687461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64215"
                           xFract="0.63712406"
                           y3="0.60335"
                           yFract="0.1345226"
                           z3="5.56265"
                           zFract="0.25075954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93517"
                           xFract="0.63800094"
                           y3="2.84625"
                           yFract="0.63459841"
                           z3="5.63869"
                           zFract="0.24686788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21192"
                           xFract="0.28833085"
                           y3="1.25423"
                           yFract="0.27964246"
                           z3="7.6534"
                           zFract="0.35237745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50769"
                           xFract="0.28945284"
                           y3="3.49971"
                           yFract="0.7802935"
                           z3="7.69835"
                           zFract="0.34700767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80032"
                           xFract="0.78863385"
                           y3="1.25522"
                           yFract="0.27986319"
                           z3="7.81082"
                           zFract="0.35232923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09677"
                           xFract="0.78930867"
                           y3="3.50591"
                           yFract="0.78167585"
                           z3="7.84974"
                           zFract="0.34666447"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45229"
                           xFract="0.44673736"
                           y3="1.98709"
                           yFract="0.44304054"
                           z3="8.60087"
                           zFract="0.39224721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03853"
                           xFract="0.94611965"
                           y3="1.99261"
                           yFract="0.44427128"
                           z3="8.75426"
                           zFract="0.39200764"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27684"
                           xFract="0.55700485"
                           y3="4.17029"
                           yFract="0.92980567"
                           z3="11.45761"
                           zFract="0.51803039"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5650"
                           xFract="0.43197106"
                           y3="4.05697"
                           yFract="0.9045399"
                           z3="11.30869"
                           zFract="0.51325215"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05781"
                           xFract="0.1379114"
                           y3="0.59961"
                           yFract="0.13368873"
                           z3="5.40613"
                           zFract="0.25084308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34791"
                           xFract="0.13767733"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.48128"
                           zFract="0.24690966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64205"
                           xFract="0.6371647"
                           y3="0.60281"
                           yFract="0.1344022"
                           z3="5.5633"
                           zFract="0.25079138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93513"
                           xFract="0.63798654"
                           y3="2.84631"
                           yFract="0.63461178"
                           z3="5.63933"
                           zFract="0.24689807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21182"
                           xFract="0.28830152"
                           y3="1.25432"
                           yFract="0.27966253"
                           z3="7.65334"
                           zFract="0.35237476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50767"
                           xFract="0.28940455"
                           y3="3.50011"
                           yFract="0.78038269"
                           z3="7.69805"
                           zFract="0.34699291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80004"
                           xFract="0.78862192"
                           y3="1.25484"
                           yFract="0.27977847"
                           z3="7.81068"
                           zFract="0.35232407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09654"
                           xFract="0.78931529"
                           y3="3.50545"
                           yFract="0.78157329"
                           z3="7.85005"
                           zFract="0.34668051"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45232"
                           xFract="0.44675315"
                           y3="1.9870"
                           yFract="0.44302048"
                           z3="8.60126"
                           zFract="0.39226567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03847"
                           xFract="0.9461969"
                           y3="1.99181"
                           yFract="0.44409291"
                           z3="8.75474"
                           zFract="0.39203179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27631"
                           xFract="0.55692571"
                           y3="4.17008"
                           yFract="0.92975885"
                           z3="11.46195"
                           zFract="0.5182369"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56411"
                           xFract="0.43189895"
                           y3="4.05607"
                           yFract="0.90433924"
                           z3="11.31288"
                           zFract="0.51345378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05511"
                           xFract="0.137315"
                           y3="0.60028"
                           yFract="0.13383811"
                           z3="5.40874"
                           zFract="0.25097281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34786"
                           xFract="0.13760547"
                           y3="2.84799"
                           yFract="0.63498635"
                           z3="5.48333"
                           zFract="0.24700553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64176"
                           xFract="0.63727301"
                           y3="0.60133"
                           yFract="0.13407222"
                           z3="5.56507"
                           zFract="0.25087814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93503"
                           xFract="0.63795055"
                           y3="2.84646"
                           yFract="0.63464523"
                           z3="5.64109"
                           zFract="0.24698109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21157"
                           xFract="0.28822653"
                           y3="1.25456"
                           yFract="0.27971604"
                           z3="7.6532"
                           zFract="0.35236848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50764"
                           xFract="0.28927769"
                           y3="3.5012"
                           yFract="0.78062571"
                           z3="7.69723"
                           zFract="0.34695251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79927"
                           xFract="0.78858856"
                           y3="1.2538"
                           yFract="0.27954659"
                           z3="7.81028"
                           zFract="0.35230917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09592"
                           xFract="0.78933315"
                           y3="3.50421"
                           yFract="0.78129682"
                           z3="7.8509"
                           zFract="0.34672445"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45241"
                           xFract="0.44679832"
                           y3="1.98675"
                           yFract="0.44296474"
                           z3="8.60232"
                           zFract="0.3923158"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03829"
                           xFract="0.94640422"
                           y3="1.98963"
                           yFract="0.44360686"
                           z3="8.75606"
                           zFract="0.39209818"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27489"
                           xFract="0.55671448"
                           y3="4.16951"
                           yFract="0.92963176"
                           z3="11.47374"
                           zFract="0.51879784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56171"
                           xFract="0.43170928"
                           y3="4.0536"
                           yFract="0.90378853"
                           z3="11.32426"
                           zFract="0.51400139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05462"
                           xFract="0.13720361"
                           y3="0.60043"
                           yFract="0.13387156"
                           z3="5.40914"
                           zFract="0.25099283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34794"
                           xFract="0.13761649"
                           y3="2.84803"
                           yFract="0.63499527"
                           z3="5.48359"
                           zFract="0.24701749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64164"
                           xFract="0.63727424"
                           y3="0.60111"
                           yFract="0.13402317"
                           z3="5.56535"
                           zFract="0.25089206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9350"
                           xFract="0.63793919"
                           y3="2.84651"
                           yFract="0.63465637"
                           z3="5.64135"
                           zFract="0.24699335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21156"
                           xFract="0.28822016"
                           y3="1.2546"
                           yFract="0.27972496"
                           z3="7.65324"
                           zFract="0.35237033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50767"
                           xFract="0.2892635"
                           y3="3.50138"
                           yFract="0.78066585"
                           z3="7.69699"
                           zFract="0.34694081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79908"
                           xFract="0.78857182"
                           y3="1.25362"
                           yFract="0.27950646"
                           z3="7.81032"
                           zFract="0.3523119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09579"
                           xFract="0.78934133"
                           y3="3.50391"
                           yFract="0.78122993"
                           z3="7.85103"
                           zFract="0.34673146"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45245"
                           xFract="0.44680605"
                           y3="1.98675"
                           yFract="0.44296474"
                           z3="8.60256"
                           zFract="0.392327"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03824"
                           xFract="0.94643676"
                           y3="1.98925"
                           yFract="0.44352214"
                           z3="8.7564"
                           zFract="0.39211499"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27415"
                           xFract="0.55659252"
                           y3="4.16932"
                           yFract="0.9295894"
                           z3="11.47586"
                           zFract="0.51890025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56173"
                           xFract="0.43175647"
                           y3="4.05321"
                           yFract="0.90370157"
                           z3="11.32651"
                           zFract="0.51410807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05432"
                           xFract="0.13713561"
                           y3="0.60052"
                           yFract="0.13389162"
                           z3="5.40939"
                           zFract="0.25100534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34799"
                           xFract="0.13762282"
                           y3="2.84806"
                           yFract="0.63500196"
                           z3="5.48374"
                           zFract="0.24702437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64157"
                           xFract="0.63727514"
                           y3="0.60098"
                           yFract="0.13399419"
                           z3="5.56553"
                           zFract="0.25090096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93499"
                           xFract="0.63793393"
                           y3="2.84654"
                           yFract="0.63466306"
                           z3="5.64152"
                           zFract="0.24700135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21156"
                           xFract="0.28821794"
                           y3="1.25462"
                           yFract="0.27972942"
                           z3="7.65326"
                           zFract="0.35237124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50769"
                           xFract="0.28925404"
                           y3="3.5015"
                           yFract="0.7806926"
                           z3="7.69684"
                           zFract="0.34693348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79896"
                           xFract="0.78856084"
                           y3="1.25351"
                           yFract="0.27948193"
                           z3="7.81035"
                           zFract="0.35231385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09571"
                           xFract="0.78934586"
                           y3="3.50373"
                           yFract="0.7811898"
                           z3="7.85112"
                           zFract="0.34673623"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45248"
                           xFract="0.44681185"
                           y3="1.98675"
                           yFract="0.44296474"
                           z3="8.60271"
                           zFract="0.39233399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03821"
                           xFract="0.94645761"
                           y3="1.98901"
                           yFract="0.44346863"
                           z3="8.75662"
                           zFract="0.39212585"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27368"
                           xFract="0.55651387"
                           y3="4.16921"
                           yFract="0.92956487"
                           z3="11.47719"
                           zFract="0.5189645"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56173"
                           xFract="0.43178423"
                           y3="4.05296"
                           yFract="0.90364583"
                           z3="11.32791"
                           zFract="0.5141745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05372"
                           xFract="0.13699962"
                           y3="0.6007"
                           yFract="0.13393176"
                           z3="5.40989"
                           zFract="0.25103034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13763549"
                           y3="2.84812"
                           yFract="0.63501534"
                           z3="5.48406"
                           zFract="0.24703907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64143"
                           xFract="0.63727807"
                           y3="0.60071"
                           yFract="0.13393399"
                           z3="5.56588"
                           zFract="0.25091832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93495"
                           xFract="0.63791842"
                           y3="2.84661"
                           yFract="0.63467867"
                           z3="5.64186"
                           zFract="0.24701738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21156"
                           xFract="0.28821349"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.65331"
                           zFract="0.35237353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50773"
                           xFract="0.28923734"
                           y3="3.50172"
                           yFract="0.78074165"
                           z3="7.69654"
                           zFract="0.34691885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79873"
                           xFract="0.7885408"
                           y3="1.25329"
                           yFract="0.27943288"
                           z3="7.8104"
                           zFract="0.35231724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.78935519"
                           y3="3.50335"
                           yFract="0.78110508"
                           z3="7.85129"
                           zFract="0.34674537"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45253"
                           xFract="0.44682263"
                           y3="1.98674"
                           yFract="0.44296251"
                           z3="8.60302"
                           zFract="0.39234848"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03814"
                           xFract="0.94649628"
                           y3="1.98854"
                           yFract="0.44336383"
                           z3="8.75705"
                           zFract="0.39214711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27275"
                           xFract="0.55635962"
                           y3="4.16898"
                           yFract="0.92951359"
                           z3="11.47984"
                           zFract="0.51909251"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56175"
                           xFract="0.43184252"
                           y3="4.05247"
                           yFract="0.90353658"
                           z3="11.33072"
                           zFract="0.51430775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05384"
                           xFract="0.13702726"
                           y3="0.60066"
                           yFract="0.13392284"
                           z3="5.40978"
                           zFract="0.25102487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34807"
                           xFract="0.13763274"
                           y3="2.84811"
                           yFract="0.63501311"
                           z3="5.4840"
                           zFract="0.24703631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64146"
                           xFract="0.6372772"
                           y3="0.60077"
                           yFract="0.13394736"
                           z3="5.56581"
                           zFract="0.25091483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93496"
                           xFract="0.63792258"
                           y3="2.84659"
                           yFract="0.63467421"
                           z3="5.64179"
                           zFract="0.24701408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21156"
                           xFract="0.28821349"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.6533"
                           zFract="0.35237306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50772"
                           xFract="0.28924096"
                           y3="3.50167"
                           yFract="0.7807305"
                           z3="7.6966"
                           zFract="0.34692179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79877"
                           xFract="0.78854409"
                           y3="1.25333"
                           yFract="0.2794418"
                           z3="7.81039"
                           zFract="0.35231658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09558"
                           xFract="0.78935404"
                           y3="3.50343"
                           yFract="0.78112291"
                           z3="7.85125"
                           zFract="0.34674324"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45252"
                           xFract="0.44682069"
                           y3="1.98674"
                           yFract="0.44296251"
                           z3="8.60295"
                           zFract="0.39234521"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03816"
                           xFract="0.94648904"
                           y3="1.98864"
                           yFract="0.44338613"
                           z3="8.75696"
                           zFract="0.39214265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27294"
                           xFract="0.5563908"
                           y3="4.16903"
                           yFract="0.92952474"
                           z3="11.47929"
                           zFract="0.51906595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56175"
                           xFract="0.4318303"
                           y3="4.05258"
                           yFract="0.90356111"
                           z3="11.33013"
                           zFract="0.51427975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05382"
                           xFract="0.13701451"
                           y3="0.60074"
                           yFract="0.13394067"
                           z3="5.40969"
                           zFract="0.25102056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34819"
                           xFract="0.13766593"
                           y3="2.84802"
                           yFract="0.63499304"
                           z3="5.48385"
                           zFract="0.24702904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64134"
                           xFract="0.63724956"
                           y3="0.60081"
                           yFract="0.13395628"
                           z3="5.56578"
                           zFract="0.2509137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93493"
                           xFract="0.63791122"
                           y3="2.84664"
                           yFract="0.63468536"
                           z3="5.64173"
                           zFract="0.24701126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21163"
                           xFract="0.28822703"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.65343"
                           zFract="0.35237898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50777"
                           xFract="0.28925396"
                           y3="3.50164"
                           yFract="0.78072382"
                           z3="7.69648"
                           zFract="0.34691604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79866"
                           xFract="0.78852172"
                           y3="1.25334"
                           yFract="0.27944403"
                           z3="7.81059"
                           zFract="0.35232631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09553"
                           xFract="0.78936326"
                           y3="3.50326"
                           yFract="0.78108501"
                           z3="7.85128"
                           zFract="0.34674508"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45255"
                           xFract="0.44681872"
                           y3="1.98681"
                           yFract="0.44297811"
                           z3="8.60305"
                           zFract="0.39234972"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03811"
                           xFract="0.94648604"
                           y3="1.98858"
                           yFract="0.44337275"
                           z3="8.75715"
                           zFract="0.39215185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27282"
                           xFract="0.55637094"
                           y3="4.1690"
                           yFract="0.92951805"
                           z3="11.47989"
                           zFract="0.51909464"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56165"
                           xFract="0.43182652"
                           y3="4.05244"
                           yFract="0.90352989"
                           z3="11.33074"
                           zFract="0.51430903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05376"
                           xFract="0.13697737"
                           y3="0.60097"
                           yFract="0.13399196"
                           z3="5.40942"
                           zFract="0.25100761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34854"
                           xFract="0.13776359"
                           y3="2.84775"
                           yFract="0.63493284"
                           z3="5.48343"
                           zFract="0.24700868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64098"
                           xFract="0.63716552"
                           y3="0.60094"
                           yFract="0.13398527"
                           z3="5.56568"
                           zFract="0.2509098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93486"
                           xFract="0.63788325"
                           y3="2.84677"
                           yFract="0.63471434"
                           z3="5.64155"
                           zFract="0.24700275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21182"
                           xFract="0.28826376"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.65382"
                           zFract="0.35239682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50791"
                           xFract="0.28929213"
                           y3="3.50154"
                           yFract="0.78070152"
                           z3="7.69611"
                           zFract="0.34689836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7983"
                           xFract="0.78845101"
                           y3="1.25335"
                           yFract="0.27944626"
                           z3="7.81119"
                           zFract="0.35235562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09538"
                           xFract="0.78938979"
                           y3="3.50276"
                           yFract="0.78097353"
                           z3="7.85137"
                           zFract="0.34675059"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45264"
                           xFract="0.44681502"
                           y3="1.9870"
                           yFract="0.44302048"
                           z3="8.60332"
                           zFract="0.39236187"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03797"
                           xFract="0.94647896"
                           y3="1.9884"
                           yFract="0.44333262"
                           z3="8.75775"
                           zFract="0.39218084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27246"
                           xFract="0.55631244"
                           y3="4.1689"
                           yFract="0.92949575"
                           z3="11.48171"
                           zFract="0.51918165"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56134"
                           xFract="0.43181101"
                           y3="4.05204"
                           yFract="0.90344071"
                           z3="11.33255"
                           zFract="0.51439594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05364"
                           xFract="0.13690419"
                           y3="0.60142"
                           yFract="0.13409229"
                           z3="5.40887"
                           zFract="0.25098128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34925"
                           xFract="0.13796082"
                           y3="2.84721"
                           yFract="0.63481245"
                           z3="5.48258"
                           zFract="0.24696746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64026"
                           xFract="0.63699745"
                           y3="0.6012"
                           yFract="0.13404324"
                           z3="5.56549"
                           zFract="0.25090249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9347"
                           xFract="0.63782233"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.6412"
                           zFract="0.24698626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21221"
                           xFract="0.28833916"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.6546"
                           zFract="0.35243248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50819"
                           xFract="0.28936847"
                           y3="3.50134"
                           yFract="0.78065693"
                           z3="7.69537"
                           zFract="0.346863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7976"
                           xFract="0.78831346"
                           y3="1.25337"
                           yFract="0.27945072"
                           z3="7.8124"
                           zFract="0.35241466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09508"
                           xFract="0.78944396"
                           y3="3.50175"
                           yFract="0.78074834"
                           z3="7.85155"
                           zFract="0.34676163"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45282"
                           xFract="0.4468065"
                           y3="1.98739"
                           yFract="0.44310743"
                           z3="8.60388"
                           zFract="0.3923871"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03768"
                           xFract="0.94646399"
                           y3="1.98803"
                           yFract="0.44325012"
                           z3="8.75894"
                           zFract="0.39223841"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27173"
                           xFract="0.55619241"
                           y3="4.16871"
                           yFract="0.92945339"
                           z3="11.48535"
                           zFract="0.5193557"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.56072"
                           xFract="0.43178"
                           y3="4.05124"
                           yFract="0.90326234"
                           z3="11.33617"
                           zFract="0.51456974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.0534"
                           xFract="0.13675673"
                           y3="0.60233"
                           yFract="0.13429518"
                           z3="5.40777"
                           zFract="0.25092858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35067"
                           xFract="0.13835419"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.48088"
                           zFract="0.24688499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63882"
                           xFract="0.6366613"
                           y3="0.60172"
                           yFract="0.13415918"
                           z3="5.5651"
                           zFract="0.25088739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93439"
                           xFract="0.63770354"
                           y3="2.84757"
                           yFract="0.63489271"
                           z3="5.6405"
                           zFract="0.24695327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2130"
                           xFract="0.28849078"
                           y3="1.25467"
                           yFract="0.27974056"
                           z3="7.65615"
                           zFract="0.35250326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50874"
                           xFract="0.28951923"
                           y3="3.50094"
                           yFract="0.78056774"
                           z3="7.69389"
                           zFract="0.34679229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79619"
                           xFract="0.78803642"
                           y3="1.25341"
                           yFract="0.27945964"
                           z3="7.81482"
                           zFract="0.35253277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09447"
                           xFract="0.78955149"
                           y3="3.49972"
                           yFract="0.78029573"
                           z3="7.8519"
                           zFract="0.34678328"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45318"
                           xFract="0.44679058"
                           y3="1.98816"
                           yFract="0.44327911"
                           z3="8.60499"
                           zFract="0.39243712"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03711"
                           xFract="0.94643487"
                           y3="1.9873"
                           yFract="0.44308736"
                           z3="8.76132"
                           zFract="0.39235349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27027"
                           xFract="0.55595125"
                           y3="4.16834"
                           yFract="0.9293709"
                           z3="11.49262"
                           zFract="0.51970331"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55949"
                           xFract="0.4317199"
                           y3="4.04964"
                           yFract="0.90290561"
                           z3="11.3434"
                           zFract="0.51491686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05323"
                           xFract="0.13669054"
                           y3="0.60263"
                           yFract="0.13436207"
                           z3="5.40744"
                           zFract="0.25091301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35054"
                           xFract="0.13832905"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.48043"
                           zFract="0.24686415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63875"
                           xFract="0.63665332"
                           y3="0.60167"
                           yFract="0.13414803"
                           z3="5.56527"
                           zFract="0.25089569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93461"
                           xFract="0.63773941"
                           y3="2.84763"
                           yFract="0.63490609"
                           z3="5.64012"
                           zFract="0.24693462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21254"
                           xFract="0.28844516"
                           y3="1.25428"
                           yFract="0.27965361"
                           z3="7.65684"
                           zFract="0.35253777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50871"
                           xFract="0.28949899"
                           y3="3.50107"
                           yFract="0.78059673"
                           z3="7.69308"
                           zFract="0.34675397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79641"
                           xFract="0.78814226"
                           y3="1.25284"
                           yFract="0.27933255"
                           z3="7.81569"
                           zFract="0.3525741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09473"
                           xFract="0.78965506"
                           y3="3.49924"
                           yFract="0.78018871"
                           z3="7.85152"
                           zFract="0.34676542"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45309"
                           xFract="0.446691"
                           y3="1.9889"
                           yFract="0.4434441"
                           z3="8.60575"
                           zFract="0.39247197"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03699"
                           xFract="0.94644054"
                           y3="1.98704"
                           yFract="0.44302939"
                           z3="8.76233"
                           zFract="0.39240189"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.2701"
                           xFract="0.55592504"
                           y3="4.16828"
                           yFract="0.92935752"
                           z3="11.49561"
                           zFract="0.51984488"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55853"
                           xFract="0.4316176"
                           y3="4.04889"
                           yFract="0.90273839"
                           z3="11.34622"
                           zFract="0.51505384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05314"
                           xFract="0.13665648"
                           y3="0.60278"
                           yFract="0.13439551"
                           z3="5.40727"
                           zFract="0.25090501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35047"
                           xFract="0.13831552"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.4802"
                           zFract="0.24685351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63871"
                           xFract="0.63664892"
                           y3="0.60164"
                           yFract="0.13414134"
                           z3="5.56535"
                           zFract="0.25089963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93472"
                           xFract="0.63775734"
                           y3="2.84766"
                           yFract="0.63491278"
                           z3="5.63992"
                           zFract="0.24692482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2123"
                           xFract="0.28842097"
                           y3="1.25408"
                           yFract="0.27960902"
                           z3="7.65719"
                           zFract="0.3525553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50869"
                           xFract="0.28948846"
                           y3="3.50113"
                           yFract="0.78061011"
                           z3="7.69267"
                           zFract="0.3467346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79652"
                           xFract="0.78819573"
                           y3="1.25255"
                           yFract="0.27926789"
                           z3="7.81614"
                           zFract="0.35259549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09486"
                           xFract="0.78970796"
                           y3="3.49899"
                           yFract="0.78013297"
                           z3="7.85132"
                           zFract="0.34675603"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45304"
                           xFract="0.44663802"
                           y3="1.98929"
                           yFract="0.44353105"
                           z3="8.60614"
                           zFract="0.39248985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03693"
                           xFract="0.94644449"
                           y3="1.9869"
                           yFract="0.44299818"
                           z3="8.76286"
                           zFract="0.39242728"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.27002"
                           xFract="0.55591291"
                           y3="4.16825"
                           yFract="0.92935083"
                           z3="11.49716"
                           zFract="0.51991824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55804"
                           xFract="0.43156507"
                           y3="4.04851"
                           yFract="0.90265366"
                           z3="11.34766"
                           zFract="0.51512378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05304"
                           xFract="0.13662271"
                           y3="0.60291"
                           yFract="0.1344245"
                           z3="5.40717"
                           zFract="0.25090036"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35025"
                           xFract="0.13826299"
                           y3="2.84623"
                           yFract="0.63459395"
                           z3="5.48007"
                           zFract="0.24684786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63879"
                           xFract="0.63667216"
                           y3="0.60157"
                           yFract="0.13412573"
                           z3="5.56555"
                           zFract="0.25090894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93488"
                           xFract="0.63778938"
                           y3="2.84765"
                           yFract="0.63491055"
                           z3="5.63972"
                           zFract="0.24691494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21198"
                           xFract="0.28838687"
                           y3="1.25383"
                           yFract="0.27955328"
                           z3="7.65758"
                           zFract="0.35257503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50863"
                           xFract="0.28947131"
                           y3="3.50118"
                           yFract="0.78062125"
                           z3="7.69221"
                           zFract="0.346713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79673"
                           xFract="0.78827743"
                           y3="1.25218"
                           yFract="0.2791854"
                           z3="7.81656"
                           zFract="0.3526153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09509"
                           xFract="0.78977131"
                           y3="3.49882"
                           yFract="0.78009507"
                           z3="7.8510"
                           zFract="0.34674056"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45294"
                           xFract="0.44656648"
                           y3="1.98976"
                           yFract="0.44363584"
                           z3="8.60654"
                           zFract="0.39250822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03689"
                           xFract="0.94645009"
                           y3="1.98678"
                           yFract="0.44297143"
                           z3="8.76339"
                           zFract="0.39245259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.26941"
                           xFract="0.5558072"
                           y3="4.16814"
                           yFract="0.92932631"
                           z3="11.49865"
                           zFract="0.51999044"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55803"
                           xFract="0.43159979"
                           y3="4.04818"
                           yFract="0.90258009"
                           z3="11.34928"
                           zFract="0.51520075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05289"
                           xFract="0.13657372"
                           y3="0.60309"
                           yFract="0.13446463"
                           z3="5.40702"
                           zFract="0.25089342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34993"
                           xFract="0.13818447"
                           y3="2.84638"
                           yFract="0.63462739"
                           z3="5.47987"
                           zFract="0.24683911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63892"
                           xFract="0.6367084"
                           y3="0.60147"
                           yFract="0.13410344"
                           z3="5.56585"
                           zFract="0.25092288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93512"
                           xFract="0.637838"
                           y3="2.84763"
                           yFract="0.63490609"
                           z3="5.63942"
                           zFract="0.24690014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21148"
                           xFract="0.28833352"
                           y3="1.25344"
                           yFract="0.27946632"
                           z3="7.65818"
                           zFract="0.35260542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50853"
                           xFract="0.28944309"
                           y3="3.50126"
                           yFract="0.78063909"
                           z3="7.69152"
                           zFract="0.34668062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79705"
                           xFract="0.7884026"
                           y3="1.25161"
                           yFract="0.27905831"
                           z3="7.8172"
                           zFract="0.35264551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09543"
                           xFract="0.78986703"
                           y3="3.49855"
                           yFract="0.78003487"
                           z3="7.85052"
                           zFract="0.3467174"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45278"
                           xFract="0.44645448"
                           y3="1.99049"
                           yFract="0.44379861"
                           z3="8.60715"
                           zFract="0.39253622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03684"
                           xFract="0.94646263"
                           y3="1.98658"
                           yFract="0.44292683"
                           z3="8.7642"
                           zFract="0.39249126"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.26848"
                           xFract="0.55564739"
                           y3="4.16796"
                           yFract="0.92928617"
                           z3="11.50091"
                           zFract="0.52009998"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55802"
                           xFract="0.43165228"
                           y3="4.04769"
                           yFract="0.90247084"
                           z3="11.35172"
                           zFract="0.51531664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05287"
                           xFract="0.13657096"
                           y3="0.60308"
                           yFract="0.1344624"
                           z3="5.40708"
                           zFract="0.25089633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34974"
                           xFract="0.13813552"
                           y3="2.84649"
                           yFract="0.63465192"
                           z3="5.47995"
                           zFract="0.24684324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63906"
                           xFract="0.6367388"
                           y3="0.60144"
                           yFract="0.13409675"
                           z3="5.56607"
                           zFract="0.2509329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93517"
                           xFract="0.63785545"
                           y3="2.84756"
                           yFract="0.63489048"
                           z3="5.63939"
                           zFract="0.2468987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21141"
                           xFract="0.28833221"
                           y3="1.25333"
                           yFract="0.2794418"
                           z3="7.6584"
                           zFract="0.35261617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5085"
                           xFract="0.28945395"
                           y3="3.50111"
                           yFract="0.78060565"
                           z3="7.69135"
                           zFract="0.34667294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79711"
                           xFract="0.78842752"
                           y3="1.25149"
                           yFract="0.27903155"
                           z3="7.81732"
                           zFract="0.35265119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09557"
                           xFract="0.78989298"
                           y3="3.49856"
                           yFract="0.7800371"
                           z3="7.85031"
                           zFract="0.34670708"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45268"
                           xFract="0.44640516"
                           y3="1.99076"
                           yFract="0.4438588"
                           z3="8.6072"
                           zFract="0.39253842"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03684"
                           xFract="0.94646485"
                           y3="1.98656"
                           yFract="0.44292237"
                           z3="8.76441"
                           zFract="0.39250119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.26839"
                           xFract="0.5556311"
                           y3="4.16795"
                           yFract="0.92928394"
                           z3="11.50166"
                           zFract="0.52013562"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.5578"
                           xFract="0.43163307"
                           y3="4.04748"
                           yFract="0.90242402"
                           z3="11.35244"
                           zFract="0.51535157"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <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 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05282"
                           xFract="0.13656685"
                           y3="0.60303"
                           yFract="0.13445125"
                           z3="5.40726"
                           zFract="0.25090504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34918"
                           xFract="0.13798949"
                           y3="2.84683"
                           yFract="0.63472772"
                           z3="5.48021"
                           zFract="0.24685655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63946"
                           xFract="0.63682613"
                           y3="0.60135"
                           yFract="0.13407668"
                           z3="5.56667"
                           zFract="0.25096018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93531"
                           xFract="0.63790583"
                           y3="2.84735"
                           yFract="0.63484366"
                           z3="5.63931"
                           zFract="0.24689487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2112"
                           xFract="0.28832604"
                           y3="1.25302"
                           yFract="0.27937268"
                           z3="7.65902"
                           zFract="0.35264653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50842"
                           xFract="0.28948513"
                           y3="3.50069"
                           yFract="0.780512"
                           z3="7.69084"
                           zFract="0.34664983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79728"
                           xFract="0.78849815"
                           y3="1.25115"
                           yFract="0.27895575"
                           z3="7.81767"
                           zFract="0.35266777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09597"
                           xFract="0.78996809"
                           y3="3.49858"
                           yFract="0.78004156"
                           z3="7.84971"
                           zFract="0.3466776"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.4524"
                           xFract="0.4462644"
                           y3="1.99154"
                           yFract="0.44403271"
                           z3="8.60736"
                           zFract="0.39254547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03687"
                           xFract="0.94647843"
                           y3="1.98649"
                           yFract="0.44290677"
                           z3="8.76501"
                           zFract="0.39252951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.26812"
                           xFract="0.55558335"
                           y3="4.16791"
                           yFract="0.92927502"
                           z3="11.50382"
                           zFract="0.52023831"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55717"
                           xFract="0.43157569"
                           y3="4.0469"
                           yFract="0.9022947"
                           z3="11.35453"
                           zFract="0.5154529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="1.05293"
                           xFract="0.13660144"
                           y3="0.60291"
                           yFract="0.1344245"
                           z3="5.40746"
                           zFract="0.25091436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34901"
                           xFract="0.13794774"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.48039"
                           zFract="0.24686539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63962"
                           xFract="0.63684929"
                           y3="0.60142"
                           yFract="0.13409229"
                           z3="5.56696"
                           zFract="0.25097328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93525"
                           xFract="0.63790867"
                           y3="2.84722"
                           yFract="0.63481468"
                           z3="5.63936"
                           zFract="0.24689762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21129"
                           xFract="0.2883501"
                           y3="1.25296"
                           yFract="0.2793593"
                           z3="7.65925"
                           zFract="0.35265722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50845"
                           xFract="0.28953202"
                           y3="3.50032"
                           yFract="0.78042951"
                           z3="7.69077"
                           zFract="0.34664706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79724"
                           xFract="0.7884782"
                           y3="1.25126"
                           yFract="0.27898027"
                           z3="7.81775"
                           zFract="0.35267147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09605"
                           xFract="0.78997912"
                           y3="3.49862"
                           yFract="0.78005048"
                           z3="7.84954"
                           zFract="0.34666929"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.45228"
                           xFract="0.44621121"
                           y3="1.99181"
                           yFract="0.44409291"
                           z3="8.6072"
                           zFract="0.39253782"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03689"
                           xFract="0.94647785"
                           y3="1.98653"
                           yFract="0.44291569"
                           z3="8.76511"
                           zFract="0.3925341"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.26774"
                           xFract="0.55551543"
                           y3="4.16786"
                           yFract="0.92926388"
                           z3="11.50455"
                           zFract="0.52027391"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.55721"
                           xFract="0.43160452"
                           y3="4.04671"
                           yFract="0.90225234"
                           z3="11.35534"
                           zFract="0.51549129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.43442037</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.43019977</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.43301350</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4928</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1637309E-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="1.05293"
                        xFract="0.13660144"
                        y3="0.60291"
                        yFract="0.1344245"
                        z3="5.40746"
                        zFract="0.25091436"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34901"
                        xFract="0.13794774"
                        y3="2.84691"
                        yFract="0.63474556"
                        z3="5.48039"
                        zFract="0.24686539"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63962"
                        xFract="0.63684929"
                        y3="0.60142"
                        yFract="0.13409229"
                        z3="5.56696"
                        zFract="0.25097328"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93525"
                        xFract="0.63790867"
                        y3="2.84722"
                        yFract="0.63481468"
                        z3="5.63936"
                        zFract="0.24689762"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21129"
                        xFract="0.2883501"
                        y3="1.25296"
                        yFract="0.2793593"
                        z3="7.65925"
                        zFract="0.35265722"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50845"
                        xFract="0.28953202"
                        y3="3.50032"
                        yFract="0.78042951"
                        z3="7.69077"
                        zFract="0.34664706"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79724"
                        xFract="0.7884782"
                        y3="1.25126"
                        yFract="0.27898027"
                        z3="7.81775"
                        zFract="0.35267147"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09605"
                        xFract="0.78997912"
                        y3="3.49862"
                        yFract="0.78005048"
                        z3="7.84954"
                        zFract="0.34666929"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45228"
                        xFract="0.44621121"
                        y3="1.99181"
                        yFract="0.44409291"
                        z3="8.6072"
                        zFract="0.39253782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.03689"
                        xFract="0.94647785"
                        y3="1.98653"
                        yFract="0.44291569"
                        z3="8.76511"
                        zFract="0.3925341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.26774"
                        xFract="0.55551543"
                        y3="4.16786"
                        yFract="0.92926388"
                        z3="11.50455"
                        zFract="0.52027391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.55721"
                        xFract="0.43160452"
                        y3="4.04671"
                        yFract="0.90225234"
                        z3="11.35534"
                        zFract="0.51549129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
