<?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">2025-08-20T13:11:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06565642"
                        xFract="0.13694041"
                        y3="0.6220112"
                        yFract="0.13868329"
                        z3="5.35618209"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.8449958"
                        yFract="0.63431877"
                        z3="5.53902955"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254964"
                        yFract="0.13880334"
                        z3="5.51352376"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858868"
                        xFract="0.63880943"
                        y3="2.84492135"
                        yFract="0.63430217"
                        z3="5.69695573"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828463"
                        xFract="0.28764859"
                        y3="1.28885938"
                        yFract="0.28736341"
                        z3="7.59085851"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545981"
                        xFract="0.2912149"
                        y3="3.4973696"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887889"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082926"
                        xFract="0.79102034"
                        y3="3.49756426"
                        yFract="0.77981509"
                        z3="7.926905"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627567"
                        xFract="0.42544004"
                        y3="2.04652998"
                        yFract="0.45629325"
                        z3="9.92780512"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223741"
                        xFract="0.9257098"
                        y3="2.04357492"
                        yFract="0.45563439"
                        z3="10.08594685"
                        zFract="0.45493116"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.34827467"
                        xFract="0.94751382"
                        y3="4.25996545"
                        yFract="0.94979966"
                        z3="9.40693425"
                        zFract="0.41521495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76050556"
                        xFract="0.44722366"
                        y3="4.25995805"
                        yFract="0.94979801"
                        z3="8.61221449"
                        zFract="0.38521129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="HCl3Cu16">
                  <atomArray count="1 3 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</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="1.0656564"
                        xFract="0.13694041"
                        y3="0.62201119"
                        yFract="0.13868329"
                        z3="5.35618205"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.84499578"
                        yFract="0.63431877"
                        z3="5.53902944"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254965"
                        yFract="0.13880334"
                        z3="5.5135237"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858866"
                        xFract="0.63880943"
                        y3="2.84492136"
                        yFract="0.63430217"
                        z3="5.69695564"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828461"
                        xFract="0.28764859"
                        y3="1.2888594"
                        yFract="0.28736341"
                        z3="7.59085855"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545982"
                        xFract="0.2912149"
                        y3="3.49736959"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887894"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082925"
                        xFract="0.79102034"
                        y3="3.49756424"
                        yFract="0.77981509"
                        z3="7.92690489"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627566"
                        xFract="0.42544004"
                        y3="2.04652999"
                        yFract="0.45629325"
                        z3="9.92780505"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223743"
                        xFract="0.9257098"
                        y3="2.04357493"
                        yFract="0.45563439"
                        z3="10.08594684"
                        zFract="0.45493116"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.34827465"
                        xFract="0.94751382"
                        y3="4.25996543"
                        yFract="0.94979966"
                        z3="9.40693416"
                        zFract="0.41521495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76050557"
                        xFract="0.44722366"
                        y3="4.25995804"
                        yFract="0.94979801"
                        z3="8.61221449"
                        zFract="0.38521129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="HCl3Cu16">
                  <atomArray count="1 3 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</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">198.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06566"
                           xFract="0.13694124"
                           y3="0.62201"
                           yFract="0.13868302"
                           z3="5.35618"
                           zFract="0.24842789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13877272"
                           y3="2.8450"
                           yFract="0.63431971"
                           z3="5.53903"
                           zFract="0.24962429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6518"
                           xFract="0.63685729"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.51352"
                           zFract="0.24838317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63880984"
                           y3="2.84492"
                           yFract="0.63430187"
                           z3="5.69696"
                           zFract="0.24960764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22828"
                           xFract="0.28764763"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.59086"
                           zFract="0.34932367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51546"
                           xFract="0.29121489"
                           y3="3.49737"
                           yFract="0.77977178"
                           z3="7.76917"
                           zFract="0.35032829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81386"
                           xFract="0.78758425"
                           y3="1.28824"
                           yFract="0.28722531"
                           z3="7.74888"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.79102096"
                           y3="3.49756"
                           yFract="0.77981414"
                           z3="7.9269"
                           zFract="0.35030476"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37628"
                           xFract="0.42544088"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="9.92781"
                           zFract="0.45493195"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96224"
                           xFract="0.92571085"
                           y3="2.04357"
                           yFract="0.45563329"
                           z3="10.08595"
                           zFract="0.45493131"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34827"
                           xFract="0.94751241"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="9.40693"
                           zFract="0.41521476"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76051"
                           xFract="0.4472243"
                           y3="4.25996"
                           yFract="0.94979844"
                           z3="8.61221"
                           zFract="0.38521106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0656"
                           xFract="0.13694074"
                           y3="0.62191"
                           yFract="0.13866073"
                           z3="5.35595"
                           zFract="0.24841739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35219"
                           xFract="0.13877021"
                           y3="2.84504"
                           yFract="0.63432862"
                           z3="5.5389"
                           zFract="0.24961806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65183"
                           xFract="0.63688197"
                           y3="0.62238"
                           yFract="0.13876552"
                           z3="5.51345"
                           zFract="0.24838007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93847"
                           xFract="0.63876887"
                           y3="2.84508"
                           yFract="0.63433754"
                           z3="5.69855"
                           zFract="0.24968269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22856"
                           xFract="0.28764179"
                           y3="1.2894"
                           yFract="0.28748395"
                           z3="7.58905"
                           zFract="0.34923662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53491"
                           xFract="0.2960791"
                           y3="3.48743"
                           yFract="0.77755556"
                           z3="7.74966"
                           zFract="0.34936888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81446"
                           xFract="0.78510916"
                           y3="1.31157"
                           yFract="0.29242696"
                           z3="7.72735"
                           zFract="0.34825874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08736"
                           xFract="0.78922757"
                           y3="3.49026"
                           yFract="0.77818654"
                           z3="7.91084"
                           zFract="0.3495986"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37826"
                           xFract="0.42673438"
                           y3="2.03833"
                           yFract="0.45446499"
                           z3="9.94079"
                           zFract="0.45555193"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96023"
                           xFract="0.92575651"
                           y3="2.03966"
                           yFract="0.45476152"
                           z3="10.09829"
                           zFract="0.45552546"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34065"
                           xFract="0.94535954"
                           y3="4.26609"
                           yFract="0.95116519"
                           z3="9.44128"
                           zFract="0.41684611"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76127"
                           xFract="0.44743898"
                           y3="4.25935"
                           yFract="0.94966244"
                           z3="8.61085"
                           zFract="0.38514576"/>
                  </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"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06544"
                           xFract="0.13694202"
                           y3="0.62162"
                           yFract="0.13859607"
                           z3="5.35525"
                           zFract="0.24838533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35222"
                           xFract="0.13876047"
                           y3="2.84518"
                           yFract="0.63435984"
                           z3="5.53849"
                           zFract="0.24959841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65192"
                           xFract="0.63695712"
                           y3="0.62186"
                           yFract="0.13864958"
                           z3="5.51322"
                           zFract="0.24836983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93812"
                           xFract="0.63865011"
                           y3="2.84554"
                           yFract="0.6344401"
                           z3="5.70333"
                           zFract="0.2499083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22937"
                           xFract="0.28761846"
                           y3="1.29102"
                           yFract="0.28784514"
                           z3="7.58362"
                           zFract="0.34897556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59324"
                           xFract="0.31066897"
                           y3="3.4576"
                           yFract="0.77090468"
                           z3="7.69114"
                           zFract="0.34649119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81628"
                           xFract="0.77768445"
                           y3="1.38159"
                           yFract="0.30803858"
                           z3="7.66276"
                           zFract="0.34509115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04695"
                           xFract="0.7838474"
                           y3="3.46836"
                           yFract="0.77330372"
                           z3="7.86264"
                           zFract="0.34747917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38419"
                           xFract="0.43061295"
                           y3="2.01373"
                           yFract="0.44898018"
                           z3="9.97976"
                           zFract="0.45741332"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9542"
                           xFract="0.9258935"
                           y3="2.02793"
                           yFract="0.45214621"
                           z3="10.13531"
                           zFract="0.45730793"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31777"
                           xFract="0.93889596"
                           y3="4.28446"
                           yFract="0.95526095"
                           z3="9.54431"
                           zFract="0.42173927"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76357"
                           xFract="0.44808577"
                           y3="4.25753"
                           yFract="0.94925665"
                           z3="8.60676"
                           zFract="0.38494933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06544"
                           xFract="0.13694091"
                           y3="0.62163"
                           yFract="0.1385983"
                           z3="5.35528"
                           zFract="0.24838673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35222"
                           xFract="0.13876158"
                           y3="2.84517"
                           yFract="0.63435761"
                           z3="5.53851"
                           zFract="0.24959937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65192"
                           xFract="0.63695379"
                           y3="0.62189"
                           yFract="0.13865627"
                           z3="5.51323"
                           zFract="0.24837025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93813"
                           xFract="0.63865427"
                           y3="2.84552"
                           yFract="0.63443564"
                           z3="5.70311"
                           zFract="0.24989794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22933"
                           xFract="0.28761961"
                           y3="1.29094"
                           yFract="0.2878273"
                           z3="7.58387"
                           zFract="0.34898759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59057"
                           xFract="0.31000063"
                           y3="3.45897"
                           yFract="0.77121013"
                           z3="7.69382"
                           zFract="0.34662297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81619"
                           xFract="0.77802356"
                           y3="1.37838"
                           yFract="0.30732288"
                           z3="7.66572"
                           zFract="0.34523634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04881"
                           xFract="0.78409482"
                           y3="3.46937"
                           yFract="0.77352891"
                           z3="7.86485"
                           zFract="0.34757631"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38392"
                           xFract="0.43043525"
                           y3="2.01486"
                           yFract="0.44923213"
                           z3="9.97797"
                           zFract="0.45732782"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95448"
                           xFract="0.92588765"
                           y3="2.02847"
                           yFract="0.45226661"
                           z3="10.13361"
                           zFract="0.45722607"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31881"
                           xFract="0.93919032"
                           y3="4.28362"
                           yFract="0.95507367"
                           z3="9.53959"
                           zFract="0.42151513"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76347"
                           xFract="0.44805644"
                           y3="4.25762"
                           yFract="0.94927672"
                           z3="8.60695"
                           zFract="0.38495842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06557"
                           xFract="0.13698159"
                           y3="0.62149"
                           yFract="0.13856708"
                           z3="5.35382"
                           zFract="0.24831775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35211"
                           xFract="0.13872698"
                           y3="2.84529"
                           yFract="0.63438436"
                           z3="5.53756"
                           zFract="0.2495547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65184"
                           xFract="0.63698719"
                           y3="0.62145"
                           yFract="0.13855817"
                           z3="5.51196"
                           zFract="0.24831134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.63869885"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.69664"
                           zFract="0.24958822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22926"
                           xFract="0.28745281"
                           y3="1.29232"
                           yFract="0.28813499"
                           z3="7.58316"
                           zFract="0.34895201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58651"
                           xFract="0.30879146"
                           y3="3.46279"
                           yFract="0.77206184"
                           z3="7.68873"
                           zFract="0.34638831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81737"
                           xFract="0.77845826"
                           y3="1.37652"
                           yFract="0.30690818"
                           z3="7.6572"
                           zFract="0.34483432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0529"
                           xFract="0.78462121"
                           y3="3.47175"
                           yFract="0.77405956"
                           z3="7.85978"
                           zFract="0.34732149"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38252"
                           xFract="0.43082985"
                           y3="2.00887"
                           yFract="0.4478966"
                           z3="9.99591"
                           zFract="0.45818773"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95398"
                           xFract="0.92619081"
                           y3="2.02487"
                           yFract="0.45146395"
                           z3="10.15171"
                           zFract="0.45808693"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31807"
                           xFract="0.93866742"
                           y3="4.28704"
                           yFract="0.95583619"
                           z3="9.53638"
                           zFract="0.4213602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76373"
                           xFract="0.44816557"
                           y3="4.25709"
                           yFract="0.94915855"
                           z3="8.60485"
                           zFract="0.38485954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06597"
                           xFract="0.13710779"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.34941"
                           zFract="0.2481094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35177"
                           xFract="0.13862238"
                           y3="2.84564"
                           yFract="0.6344624"
                           z3="5.53471"
                           zFract="0.24942072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65163"
                           xFract="0.63709097"
                           y3="0.62015"
                           yFract="0.13826832"
                           z3="5.50816"
                           zFract="0.24813495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9418"
                           xFract="0.63882846"
                           y3="2.85034"
                           yFract="0.63551031"
                           z3="5.67721"
                           zFract="0.24865812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22905"
                           xFract="0.28695131"
                           y3="1.29647"
                           yFract="0.28906027"
                           z3="7.58105"
                           zFract="0.3488462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57435"
                           xFract="0.3051678"
                           y3="3.47425"
                           yFract="0.77461696"
                           z3="7.67347"
                           zFract="0.34568476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82089"
                           xFract="0.77975739"
                           y3="1.37095"
                           yFract="0.30566629"
                           z3="7.63165"
                           zFract="0.3436288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0652"
                           xFract="0.78620395"
                           y3="3.47891"
                           yFract="0.77565595"
                           z3="7.84457"
                           zFract="0.34655689"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37832"
                           xFract="0.43201144"
                           y3="1.99092"
                           yFract="0.44389448"
                           z3="10.04972"
                           zFract="0.46076694"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95248"
                           xFract="0.92709807"
                           y3="2.01409"
                           yFract="0.44906045"
                           z3="10.2060"
                           zFract="0.46066901"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31584"
                           xFract="0.93709458"
                           y3="4.29732"
                           yFract="0.95812821"
                           z3="9.52678"
                           zFract="0.42089683"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76452"
                           xFract="0.44849489"
                           y3="4.2555"
                           yFract="0.94880405"
                           z3="8.59854"
                           zFract="0.38456241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06675"
                           xFract="0.13735521"
                           y3="0.62018"
                           yFract="0.13827501"
                           z3="5.3406"
                           zFract="0.24769321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3511"
                           xFract="0.13841511"
                           y3="2.84634"
                           yFract="0.63461847"
                           z3="5.5290"
                           zFract="0.24915226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6512"
                           xFract="0.6372966"
                           y3="0.61755"
                           yFract="0.13768862"
                           z3="5.50054"
                           zFract="0.24778125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9473"
                           xFract="0.63908768"
                           y3="2.85758"
                           yFract="0.63712454"
                           z3="5.63837"
                           zFract="0.24679887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22862"
                           xFract="0.28594858"
                           y3="1.30475"
                           yFract="0.29090637"
                           z3="7.57681"
                           zFract="0.3486337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55002"
                           xFract="0.29791967"
                           y3="3.49716"
                           yFract="0.77972496"
                           z3="7.64295"
                           zFract="0.34427769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82794"
                           xFract="0.78235649"
                           y3="1.35982"
                           yFract="0.30318475"
                           z3="7.58054"
                           zFract="0.34121723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0898"
                           xFract="0.78937166"
                           y3="3.49321"
                           yFract="0.77884427"
                           z3="7.81415"
                           zFract="0.34502774"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36991"
                           xFract="0.43437378"
                           y3="1.95501"
                           yFract="0.435888"
                           z3="10.15734"
                           zFract="0.46592542"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94949"
                           xFract="0.92891674"
                           y3="1.99251"
                           yFract="0.44424898"
                           z3="10.31459"
                           zFract="0.46583366"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31137"
                           xFract="0.93394696"
                           y3="4.31788"
                           yFract="0.96271226"
                           z3="9.50756"
                           zFract="0.41996918"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7661"
                           xFract="0.44915464"
                           y3="4.25231"
                           yFract="0.9480928"
                           z3="8.58593"
                           zFract="0.38396862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06832"
                           xFract="0.13785198"
                           y3="0.61844"
                           yFract="0.13788706"
                           z3="5.32298"
                           zFract="0.24686081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.13799945"
                           y3="2.84775"
                           yFract="0.63493284"
                           z3="5.5176"
                           zFract="0.24861626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65034"
                           xFract="0.63770786"
                           y3="0.61235"
                           yFract="0.13652923"
                           z3="5.48531"
                           zFract="0.24707433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95831"
                           xFract="0.63960806"
                           y3="2.87206"
                           yFract="0.64035299"
                           z3="5.56067"
                           zFract="0.24307939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22775"
                           xFract="0.28394008"
                           y3="1.32132"
                           yFract="0.29460081"
                           z3="7.56834"
                           zFract="0.34820918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50136"
                           xFract="0.28342118"
                           y3="3.5430"
                           yFract="0.78994542"
                           z3="7.5819"
                           zFract="0.34146306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84205"
                           xFract="0.78755772"
                           y3="1.33755"
                           yFract="0.29821945"
                           z3="7.47833"
                           zFract="0.33639455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13899"
                           xFract="0.79570402"
                           y3="3.52182"
                           yFract="0.78522314"
                           z3="7.75332"
                           zFract="0.34196991"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3531"
                           xFract="0.43910041"
                           y3="1.88319"
                           yFract="0.41987505"
                           z3="10.37258"
                           zFract="0.47624235"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9435"
                           xFract="0.93254992"
                           y3="1.94937"
                           yFract="0.43463051"
                           z3="10.53175"
                           zFract="0.476162"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30243"
                           xFract="0.92765283"
                           y3="4.35899"
                           yFract="0.97187812"
                           z3="9.46913"
                           zFract="0.41811436"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76927"
                           xFract="0.45047385"
                           y3="4.24595"
                           yFract="0.94667478"
                           z3="8.56071"
                           zFract="0.38278098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07335"
                           xFract="0.13867783"
                           y3="0.61976"
                           yFract="0.13818136"
                           z3="5.31079"
                           zFract="0.24626934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35138"
                           xFract="0.13869803"
                           y3="2.84428"
                           yFract="0.63415918"
                           z3="5.50859"
                           zFract="0.24819257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64725"
                           xFract="0.6368728"
                           y3="0.61449"
                           yFract="0.13700637"
                           z3="5.4741"
                           zFract="0.24655112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95743"
                           xFract="0.63923246"
                           y3="2.87391"
                           yFract="0.64076546"
                           z3="5.55762"
                           zFract="0.24293504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22898"
                           xFract="0.28413123"
                           y3="1.32174"
                           yFract="0.29469446"
                           z3="7.56839"
                           zFract="0.34820729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51204"
                           xFract="0.28533267"
                           y3="3.54438"
                           yFract="0.7902531"
                           z3="7.57726"
                           zFract="0.34121117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84222"
                           xFract="0.78640555"
                           y3="1.34822"
                           yFract="0.30059842"
                           z3="7.46678"
                           zFract="0.33583166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12797"
                           xFract="0.79343804"
                           y3="3.52304"
                           yFract="0.78549515"
                           z3="7.74606"
                           zFract="0.34165736"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34004"
                           xFract="0.43687429"
                           y3="1.8805"
                           yFract="0.41927529"
                           z3="10.42423"
                           zFract="0.47871981"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94739"
                           xFract="0.93351077"
                           y3="1.94749"
                           yFract="0.43421135"
                           z3="10.58425"
                           zFract="0.47862926"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30491"
                           xFract="0.92885752"
                           y3="4.35246"
                           yFract="0.9704222"
                           z3="9.46002"
                           zFract="0.41768857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76983"
                           xFract="0.4511874"
                           y3="4.2405"
                           yFract="0.94545965"
                           z3="8.54895"
                           zFract="0.38223399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08844"
                           xFract="0.14115313"
                           y3="0.62374"
                           yFract="0.13906874"
                           z3="5.27421"
                           zFract="0.24449442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35624"
                           xFract="0.14079265"
                           y3="2.83388"
                           yFract="0.6318404"
                           z3="5.48157"
                           zFract="0.24692193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63796"
                           xFract="0.63436376"
                           y3="0.62091"
                           yFract="0.13843777"
                           z3="5.44046"
                           zFract="0.2449811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9548"
                           xFract="0.63810872"
                           y3="2.87945"
                           yFract="0.64200066"
                           z3="5.54848"
                           zFract="0.24250243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23267"
                           xFract="0.28470468"
                           y3="1.3230"
                           yFract="0.29497539"
                           z3="7.56855"
                           zFract="0.34820208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54405"
                           xFract="0.29106356"
                           y3="3.5485"
                           yFract="0.7911717"
                           z3="7.56335"
                           zFract="0.34045607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84273"
                           xFract="0.78294793"
                           y3="1.38024"
                           yFract="0.30773759"
                           z3="7.43212"
                           zFract="0.33414251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09493"
                           xFract="0.78664618"
                           y3="3.52668"
                           yFract="0.78630672"
                           z3="7.72428"
                           zFract="0.3407197"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30085"
                           xFract="0.43019622"
                           y3="1.87241"
                           yFract="0.41747155"
                           z3="10.57918"
                           zFract="0.48615223"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95907"
                           xFract="0.93639747"
                           y3="1.94183"
                           yFract="0.4329494"
                           z3="10.74176"
                           zFract="0.48603155"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31234"
                           xFract="0.93246855"
                           y3="4.33288"
                           yFract="0.96605665"
                           z3="9.43267"
                           zFract="0.41641029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77152"
                           xFract="0.45332999"
                           y3="4.22415"
                           yFract="0.94181427"
                           z3="8.51365"
                           zFract="0.38059204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.11862"
                           xFract="0.14610486"
                           y3="0.63169"
                           yFract="0.14084127"
                           z3="5.20105"
                           zFract="0.24094459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36596"
                           xFract="0.14498302"
                           y3="2.81307"
                           yFract="0.62720061"
                           z3="5.42754"
                           zFract="0.24438114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61939"
                           xFract="0.62934649"
                           y3="0.63376"
                           yFract="0.1413028"
                           z3="5.37319"
                           zFract="0.24184147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94953"
                           xFract="0.6358582"
                           y3="2.89054"
                           yFract="0.64447328"
                           z3="5.5302"
                           zFract="0.24163722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24005"
                           xFract="0.28585157"
                           y3="1.32552"
                           yFract="0.29553724"
                           z3="7.56886"
                           zFract="0.34819119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60808"
                           xFract="0.30252727"
                           y3="3.55674"
                           yFract="0.79300888"
                           z3="7.53553"
                           zFract="0.33894585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84375"
                           xFract="0.77603381"
                           y3="1.44427"
                           yFract="0.32201368"
                           z3="7.36281"
                           zFract="0.33076469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02883"
                           xFract="0.77305749"
                           y3="3.53397"
                           yFract="0.7879321"
                           z3="7.68072"
                           zFract="0.33884442"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22248"
                           xFract="0.41684201"
                           y3="1.85623"
                           yFract="0.41386407"
                           z3="10.88908"
                           zFract="0.50101705"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98243"
                           xFract="0.94216975"
                           y3="1.93052"
                           yFract="0.43042773"
                           z3="11.05679"
                           zFract="0.50083656"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3272"
                           xFract="0.93969173"
                           y3="4.29371"
                           yFract="0.95732333"
                           z3="9.37797"
                           zFract="0.41385375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7749"
                           xFract="0.45761518"
                           y3="4.19145"
                           yFract="0.93452349"
                           z3="8.44307"
                           zFract="0.37730908"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.10297"
                           xFract="0.14353795"
                           y3="0.62756"
                           yFract="0.13992045"
                           z3="5.23901"
                           zFract="0.24278645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36092"
                           xFract="0.14280916"
                           y3="2.82387"
                           yFract="0.62960857"
                           z3="5.45557"
                           zFract="0.24569925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62902"
                           xFract="0.63194903"
                           y3="0.62709"
                           yFract="0.13981566"
                           z3="5.40809"
                           zFract="0.24347034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95226"
                           xFract="0.63702459"
                           y3="2.88479"
                           yFract="0.64319126"
                           z3="5.53968"
                           zFract="0.24208592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23622"
                           xFract="0.28525661"
                           y3="1.32421"
                           yFract="0.29524517"
                           z3="7.5687"
                           zFract="0.34819689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57486"
                           xFract="0.29657911"
                           y3="3.55247"
                           yFract="0.79205685"
                           z3="7.54997"
                           zFract="0.33972968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84322"
                           xFract="0.77962084"
                           y3="1.41105"
                           yFract="0.31460697"
                           z3="7.39877"
                           zFract="0.3325172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06312"
                           xFract="0.78010656"
                           y3="3.53019"
                           yFract="0.78708931"
                           z3="7.70332"
                           zFract="0.33981737"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.26314"
                           xFract="0.42377095"
                           y3="1.86462"
                           yFract="0.4157347"
                           z3="10.7283"
                           zFract="0.493305"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97031"
                           xFract="0.93917466"
                           y3="1.93639"
                           yFract="0.4317365"
                           z3="10.89335"
                           zFract="0.4931556"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31949"
                           xFract="0.93594438"
                           y3="4.31403"
                           yFract="0.96185386"
                           z3="9.40635"
                           zFract="0.41518017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77315"
                           xFract="0.45539213"
                           y3="4.20842"
                           yFract="0.93830711"
                           z3="8.47969"
                           zFract="0.3790124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.09855"
                           xFract="0.14253461"
                           y3="0.6289"
                           yFract="0.14021921"
                           z3="5.23875"
                           zFract="0.24278471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36085"
                           xFract="0.14236138"
                           y3="2.82778"
                           yFract="0.63048034"
                           z3="5.46132"
                           zFract="0.24596404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63376"
                           xFract="0.63267105"
                           y3="0.62884"
                           yFract="0.14020584"
                           z3="5.40582"
                           zFract="0.24334671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94957"
                           xFract="0.63637793"
                           y3="2.88593"
                           yFract="0.64344544"
                           z3="5.54734"
                           zFract="0.24245294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23825"
                           xFract="0.28459509"
                           y3="1.3337"
                           yFract="0.29736105"
                           z3="7.55995"
                           zFract="0.34776262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57491"
                           xFract="0.2978249"
                           y3="3.54134"
                           yFract="0.78957531"
                           z3="7.54389"
                           zFract="0.33946145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83929"
                           xFract="0.77999056"
                           y3="1.40088"
                           yFract="0.31233947"
                           z3="7.42326"
                           zFract="0.33370022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06877"
                           xFract="0.78166533"
                           y3="3.52599"
                           yFract="0.78615288"
                           z3="7.7017"
                           zFract="0.3397317"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24747"
                           xFract="0.4204816"
                           y3="1.86696"
                           yFract="0.41625642"
                           z3="10.77602"
                           zFract="0.49559629"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97476"
                           xFract="0.9401938"
                           y3="1.93496"
                           yFract="0.43141767"
                           z3="10.94364"
                           zFract="0.49551631"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31975"
                           xFract="0.93544044"
                           y3="4.31902"
                           yFract="0.96296643"
                           z3="9.40871"
                           zFract="0.41528236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77346"
                           xFract="0.45581857"
                           y3="4.20512"
                           yFract="0.93757135"
                           z3="8.47915"
                           zFract="0.37899156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08752"
                           xFract="0.14003013"
                           y3="0.63225"
                           yFract="0.14096613"
                           z3="5.2381"
                           zFract="0.24278029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36067"
                           xFract="0.14123928"
                           y3="2.83757"
                           yFract="0.63266312"
                           z3="5.47567"
                           zFract="0.2466248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64559"
                           xFract="0.63447168"
                           y3="0.63322"
                           yFract="0.1411824"
                           z3="5.40014"
                           zFract="0.24303745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94284"
                           xFract="0.6347614"
                           y3="2.88877"
                           yFract="0.64407864"
                           z3="5.56648"
                           zFract="0.24337006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24333"
                           xFract="0.28294613"
                           y3="1.35739"
                           yFract="0.30264296"
                           z3="7.53809"
                           zFract="0.34667771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57505"
                           xFract="0.30093839"
                           y3="3.51355"
                           yFract="0.78337926"
                           z3="7.52873"
                           zFract="0.33879267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82947"
                           xFract="0.78091194"
                           y3="1.37549"
                           yFract="0.30667853"
                           z3="7.48444"
                           zFract="0.33665557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08289"
                           xFract="0.78555795"
                           y3="3.51552"
                           yFract="0.78381849"
                           z3="7.69766"
                           zFract="0.33951796"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.20832"
                           xFract="0.41226528"
                           y3="1.87279"
                           yFract="0.41755627"
                           z3="10.89523"
                           zFract="0.50132022"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98589"
                           xFract="0.94274426"
                           y3="1.93137"
                           yFract="0.43061724"
                           z3="11.06926"
                           zFract="0.50141312"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32041"
                           xFract="0.93418643"
                           y3="4.33146"
                           yFract="0.96574005"
                           z3="9.41461"
                           zFract="0.41553786"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77424"
                           xFract="0.45688563"
                           y3="4.19687"
                           yFract="0.93573193"
                           z3="8.47779"
                           zFract="0.37893896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08383"
                           xFract="0.13919236"
                           y3="0.63337"
                           yFract="0.14121584"
                           z3="5.23788"
                           zFract="0.24277869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36062"
                           xFract="0.14086644"
                           y3="2.84084"
                           yFract="0.63339219"
                           z3="5.48046"
                           zFract="0.24684533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64953"
                           xFract="0.63507125"
                           y3="0.63468"
                           yFract="0.14150792"
                           z3="5.39824"
                           zFract="0.24293406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9406"
                           xFract="0.63422284"
                           y3="2.88972"
                           yFract="0.64429045"
                           z3="5.57286"
                           zFract="0.24367575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24503"
                           xFract="0.2823974"
                           y3="1.36529"
                           yFract="0.30440434"
                           z3="7.5308"
                           zFract="0.34631589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57509"
                           xFract="0.30197678"
                           y3="3.50427"
                           yFract="0.7813102"
                           z3="7.52367"
                           zFract="0.33856948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8262"
                           xFract="0.78122156"
                           y3="1.36701"
                           yFract="0.30478783"
                           z3="7.50486"
                           zFract="0.33764196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0876"
                           xFract="0.78685614"
                           y3="3.51203"
                           yFract="0.78304036"
                           z3="7.69631"
                           zFract="0.33944654"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19526"
                           xFract="0.40952494"
                           y3="1.87473"
                           yFract="0.41798882"
                           z3="10.93501"
                           zFract="0.50323028"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9896"
                           xFract="0.94359368"
                           y3="1.93018"
                           yFract="0.43035192"
                           z3="11.11118"
                           zFract="0.50338091"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32063"
                           xFract="0.93376805"
                           y3="4.33561"
                           yFract="0.96666533"
                           z3="9.41657"
                           zFract="0.41562271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7745"
                           xFract="0.45724131"
                           y3="4.19412"
                           yFract="0.93511879"
                           z3="8.47734"
                           zFract="0.37892159"/>
                  </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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07479"
                           xFract="0.13683604"
                           y3="0.63885"
                           yFract="0.14243766"
                           z3="5.25149"
                           zFract="0.24343733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3579"
                           xFract="0.13982637"
                           y3="2.84547"
                           yFract="0.6344245"
                           z3="5.47922"
                           zFract="0.24678698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65647"
                           xFract="0.63605089"
                           y3="0.63794"
                           yFract="0.14223477"
                           z3="5.40924"
                           zFract="0.24342723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94165"
                           xFract="0.63533099"
                           y3="2.88157"
                           yFract="0.64247333"
                           z3="5.58532"
                           zFract="0.24427382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24461"
                           xFract="0.28336019"
                           y3="1.35589"
                           yFract="0.30230852"
                           z3="7.51557"
                           zFract="0.34561471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57536"
                           xFract="0.30230441"
                           y3="3.50179"
                           yFract="0.78075726"
                           z3="7.53414"
                           zFract="0.3390665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82635"
                           xFract="0.78173701"
                           y3="1.36263"
                           yFract="0.30381127"
                           z3="7.52571"
                           zFract="0.33863191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08902"
                           xFract="0.78727616"
                           y3="3.51072"
                           yFract="0.78274829"
                           z3="7.7049"
                           zFract="0.33984965"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17109"
                           xFract="0.40453454"
                           y3="1.87759"
                           yFract="0.41862648"
                           z3="10.98866"
                           zFract="0.50582482"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00014"
                           xFract="0.94577575"
                           y3="1.92888"
                           yFract="0.43006207"
                           z3="11.16915"
                           zFract="0.50608593"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32105"
                           xFract="0.93385924"
                           y3="4.33552"
                           yFract="0.96664526"
                           z3="9.45514"
                           zFract="0.4174402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77455"
                           xFract="0.45731873"
                           y3="4.19351"
                           yFract="0.93498279"
                           z3="8.47397"
                           zFract="0.37876357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04764"
                           xFract="0.12976129"
                           y3="0.65529"
                           yFract="0.14610311"
                           z3="5.29233"
                           zFract="0.24541381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.13670779"
                           y3="2.85938"
                           yFract="0.63752586"
                           z3="5.47549"
                           zFract="0.24661137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6773"
                           xFract="0.63899285"
                           y3="0.64771"
                           yFract="0.14441308"
                           z3="5.44222"
                           zFract="0.2449058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9448"
                           xFract="0.63865656"
                           y3="2.85711"
                           yFract="0.63701975"
                           z3="5.62269"
                           zFract="0.24606756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24335"
                           xFract="0.28625077"
                           y3="1.32767"
                           yFract="0.29601661"
                           z3="7.46991"
                           zFract="0.34351263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57617"
                           xFract="0.30329064"
                           y3="3.49432"
                           yFract="0.77909175"
                           z3="7.56555"
                           zFract="0.3405576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82679"
                           xFract="0.78328365"
                           y3="1.34947"
                           yFract="0.30087712"
                           z3="7.58828"
                           zFract="0.34160277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09327"
                           xFract="0.78853206"
                           y3="3.50681"
                           yFract="0.78187652"
                           z3="7.73067"
                           zFract="0.34105896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09857"
                           xFract="0.38956029"
                           y3="1.88618"
                           yFract="0.4205417"
                           z3="11.1496"
                           zFract="0.51360798"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.03178"
                           xFract="0.95232582"
                           y3="1.92498"
                           yFract="0.42919253"
                           z3="11.34305"
                           zFract="0.51420046"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32234"
                           xFract="0.93414196"
                           y3="4.33522"
                           yFract="0.96657837"
                           z3="9.57082"
                           zFract="0.42289125"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7747"
                           xFract="0.45755208"
                           y3="4.19167"
                           yFract="0.93457254"
                           z3="8.46386"
                           zFract="0.37828953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="0.99336"
                           xFract="0.11561567"
                           y3="0.68817"
                           yFract="0.15343402"
                           z3="5.37401"
                           zFract="0.2493667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33347"
                           xFract="0.13047093"
                           y3="2.88718"
                           yFract="0.64372414"
                           z3="5.46804"
                           zFract="0.24626068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71894"
                           xFract="0.6448707"
                           y3="0.66727"
                           yFract="0.14877417"
                           z3="5.50818"
                           zFract="0.24786297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9511"
                           xFract="0.6453077"
                           y3="2.80819"
                           yFract="0.62611257"
                           z3="5.69744"
                           zFract="0.24965552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24083"
                           xFract="0.29202971"
                           y3="1.27125"
                           yFract="0.28343723"
                           z3="7.37857"
                           zFract="0.33930748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57779"
                           xFract="0.30526088"
                           y3="3.4794"
                           yFract="0.7757652"
                           z3="7.62838"
                           zFract="0.34354025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82769"
                           xFract="0.78638081"
                           y3="1.32315"
                           yFract="0.29500883"
                           z3="7.71341"
                           zFract="0.34754396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10177"
                           xFract="0.79104387"
                           y3="3.49899"
                           yFract="0.78013297"
                           z3="7.78221"
                           zFract="0.34347758"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.95354"
                           xFract="0.35961484"
                           y3="1.90335"
                           yFract="0.42436992"
                           z3="11.47149"
                           zFract="0.52917478"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.09505"
                           xFract="0.96542292"
                           y3="1.91719"
                           yFract="0.42745568"
                           z3="11.69084"
                           zFract="0.53042906"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3249"
                           xFract="0.93470352"
                           y3="4.33462"
                           yFract="0.9664446"
                           z3="9.80219"
                           zFract="0.43379386"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77499"
                           xFract="0.45801463"
                           y3="4.18801"
                           yFract="0.93375651"
                           z3="8.44364"
                           zFract="0.37734144"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="0.99166"
                           xFract="0.11544694"
                           y3="0.68673"
                           yFract="0.15311296"
                           z3="5.37852"
                           zFract="0.24958665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33386"
                           xFract="0.13016761"
                           y3="2.89059"
                           yFract="0.64448443"
                           z3="5.46828"
                           zFract="0.24626518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71932"
                           xFract="0.64497082"
                           y3="0.66703"
                           yFract="0.14872066"
                           z3="5.51267"
                           zFract="0.24807398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95027"
                           xFract="0.6451328"
                           y3="2.80832"
                           yFract="0.62614155"
                           z3="5.70376"
                           zFract="0.24995568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24151"
                           xFract="0.29269205"
                           y3="1.26647"
                           yFract="0.28237149"
                           z3="7.3700"
                           zFract="0.33890943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56887"
                           xFract="0.30383514"
                           y3="3.47671"
                           yFract="0.77516544"
                           z3="7.63856"
                           zFract="0.34405047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82724"
                           xFract="0.78698684"
                           y3="1.31691"
                           yFract="0.29361756"
                           z3="7.73287"
                           zFract="0.34847321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10942"
                           xFract="0.79269387"
                           y3="3.49745"
                           yFract="0.77978962"
                           z3="7.79301"
                           zFract="0.3439673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.93028"
                           xFract="0.35500694"
                           y3="1.90435"
                           yFract="0.42459288"
                           z3="11.51838"
                           zFract="0.53145107"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.10699"
                           xFract="0.96786011"
                           y3="1.91603"
                           yFract="0.42719704"
                           z3="11.74205"
                           zFract="0.53281107"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32475"
                           xFract="0.9346523"
                           y3="4.33482"
                           yFract="0.96648919"
                           z3="9.82942"
                           zFract="0.43507785"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77618"
                           xFract="0.45795815"
                           y3="4.19059"
                           yFract="0.93433175"
                           z3="8.44519"
                           zFract="0.37740678"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="0.98963"
                           xFract="0.11524551"
                           y3="0.68501"
                           yFract="0.15272947"
                           z3="5.3839"
                           zFract="0.24984905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33433"
                           xFract="0.12980867"
                           y3="2.89464"
                           yFract="0.64538741"
                           z3="5.46856"
                           zFract="0.24627026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71978"
                           xFract="0.64508974"
                           y3="0.66676"
                           yFract="0.14866046"
                           z3="5.51802"
                           zFract="0.24832535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94927"
                           xFract="0.64492059"
                           y3="2.80849"
                           yFract="0.62617946"
                           z3="5.71129"
                           zFract="0.25031332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24232"
                           xFract="0.29347948"
                           y3="1.26079"
                           yFract="0.28110508"
                           z3="7.35979"
                           zFract="0.33843518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55823"
                           xFract="0.30213352"
                           y3="3.47351"
                           yFract="0.77445197"
                           z3="7.6507"
                           zFract="0.34465891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82671"
                           xFract="0.78770956"
                           y3="1.30948"
                           yFract="0.29196097"
                           z3="7.75606"
                           zFract="0.34958055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11853"
                           xFract="0.79465945"
                           y3="3.49561"
                           yFract="0.77937937"
                           z3="7.80588"
                           zFract="0.3445509"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.90254"
                           xFract="0.34951183"
                           y3="1.90554"
                           yFract="0.4248582"
                           z3="11.57426"
                           zFract="0.53416384"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.12122"
                           xFract="0.97076556"
                           y3="1.91464"
                           yFract="0.42688713"
                           z3="11.80307"
                           zFract="0.5356494"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32457"
                           xFract="0.93459085"
                           y3="4.33506"
                           yFract="0.9665427"
                           z3="9.86188"
                           zFract="0.43660844"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77761"
                           xFract="0.45789254"
                           y3="4.19367"
                           yFract="0.93501846"
                           z3="8.44704"
                           zFract="0.37748473"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="0.99573"
                           xFract="0.11724223"
                           y3="0.67765"
                           yFract="0.15108849"
                           z3="5.3759"
                           zFract="0.24946654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33735"
                           xFract="0.13044361"
                           y3="2.89418"
                           yFract="0.64528485"
                           z3="5.47042"
                           zFract="0.24635001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71392"
                           xFract="0.64436665"
                           y3="0.66307"
                           yFract="0.14783774"
                           z3="5.5126"
                           zFract="0.24809287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94712"
                           xFract="0.64360199"
                           y3="2.81662"
                           yFract="0.62799212"
                           z3="5.70851"
                           zFract="0.25017487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24355"
                           xFract="0.29335188"
                           y3="1.26408"
                           yFract="0.28183861"
                           z3="7.36503"
                           zFract="0.3386732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54827"
                           xFract="0.30037345"
                           y3="3.47202"
                           yFract="0.77411976"
                           z3="7.65379"
                           zFract="0.34483583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82596"
                           xFract="0.7878922"
                           y3="1.30653"
                           yFract="0.29130324"
                           z3="7.76016"
                           zFract="0.34978095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12559"
                           xFract="0.79616985"
                           y3="3.4943"
                           yFract="0.77908729"
                           z3="7.81126"
                           zFract="0.34478638"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.90579"
                           xFract="0.35031118"
                           y3="1.9040"
                           yFract="0.42451484"
                           z3="11.58599"
                           zFract="0.5347101"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.11599"
                           xFract="0.96978776"
                           y3="1.91434"
                           yFract="0.42682024"
                           z3="11.81532"
                           zFract="0.53624258"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32403"
                           xFract="0.9344187"
                           y3="4.33567"
                           yFract="0.96667871"
                           z3="9.86186"
                           zFract="0.43660804"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77897"
                           xFract="0.45774343"
                           y3="4.19738"
                           yFract="0.93584564"
                           z3="8.4520"
                           zFract="0.37770848"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.01405"
                           xFract="0.12323405"
                           y3="0.65559"
                           yFract="0.14617"
                           z3="5.35188"
                           zFract="0.24831799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34642"
                           xFract="0.13234815"
                           y3="2.89282"
                           yFract="0.64498163"
                           z3="5.47599"
                           zFract="0.24658873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69635"
                           xFract="0.64219821"
                           y3="0.65201"
                           yFract="0.14537181"
                           z3="5.49634"
                           zFract="0.24739539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94068"
                           xFract="0.63964704"
                           y3="2.84102"
                           yFract="0.63343233"
                           z3="5.70017"
                           zFract="0.24975947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24726"
                           xFract="0.29297184"
                           y3="1.27396"
                           yFract="0.28404145"
                           z3="7.38077"
                           zFract="0.33938813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51838"
                           xFract="0.29509018"
                           y3="3.46756"
                           yFract="0.77312536"
                           z3="7.66305"
                           zFract="0.34536613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8237"
                           xFract="0.78843707"
                           y3="1.29769"
                           yFract="0.28933228"
                           z3="7.77249"
                           zFract="0.35038359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14677"
                           xFract="0.80070214"
                           y3="3.49036"
                           yFract="0.77820883"
                           z3="7.82739"
                           zFract="0.34549237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.91552"
                           xFract="0.35270649"
                           y3="1.89937"
                           yFract="0.42348254"
                           z3="11.62118"
                           zFract="0.53634895"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.10029"
                           xFract="0.96685356"
                           y3="1.91343"
                           yFract="0.42661735"
                           z3="11.85207"
                           zFract="0.53802215"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32243"
                           xFract="0.93390724"
                           y3="4.33749"
                           yFract="0.96708449"
                           z3="9.86179"
                           zFract="0.43660631"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78304"
                           xFract="0.45729194"
                           y3="4.20853"
                           yFract="0.93833164"
                           z3="8.4669"
                           zFract="0.37838064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05068"
                           xFract="0.13521576"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.30386"
                           zFract="0.24602185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36455"
                           xFract="0.1361553"
                           y3="2.8901"
                           yFract="0.64437518"
                           z3="5.48714"
                           zFract="0.24706668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66122"
                           xFract="0.63786214"
                           y3="0.6299"
                           yFract="0.14044217"
                           z3="5.46383"
                           zFract="0.24600085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92779"
                           xFract="0.63173408"
                           y3="2.88983"
                           yFract="0.64431498"
                           z3="5.6835"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25467"
                           xFract="0.29220982"
                           y3="1.29372"
                           yFract="0.28844713"
                           z3="7.41224"
                           zFract="0.34081755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45861"
                           xFract="0.28452447"
                           y3="3.45865"
                           yFract="0.77113879"
                           z3="7.68158"
                           zFract="0.34642716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8192"
                           xFract="0.78953178"
                           y3="1.2800"
                           yFract="0.28538813"
                           z3="7.79713"
                           zFract="0.35158789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18915"
                           xFract="0.80976949"
                           y3="3.48249"
                           yFract="0.77645414"
                           z3="7.85964"
                           zFract="0.3469038"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.93498"
                           xFract="0.35749822"
                           y3="1.8901"
                           yFract="0.4214157"
                           z3="11.69155"
                           zFract="0.5396262"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06891"
                           xFract="0.96098903"
                           y3="1.91161"
                           yFract="0.42621156"
                           z3="11.92557"
                           zFract="0.54158123"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31922"
                           xFract="0.93288017"
                           y3="4.34115"
                           yFract="0.96790052"
                           z3="9.86166"
                           zFract="0.43660333"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7912"
                           xFract="0.4563917"
                           y3="4.23084"
                           yFract="0.94330586"
                           z3="8.49671"
                           zFract="0.37972536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.03041"
                           xFract="0.12858484"
                           y3="0.63589"
                           yFract="0.1417777"
                           z3="5.33044"
                           zFract="0.2472928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35452"
                           xFract="0.13404961"
                           y3="2.8916"
                           yFract="0.64470962"
                           z3="5.48097"
                           zFract="0.2468022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68066"
                           xFract="0.64026217"
                           y3="0.64213"
                           yFract="0.14316897"
                           z3="5.48182"
                           zFract="0.24677255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93492"
                           xFract="0.6361123"
                           y3="2.86282"
                           yFract="0.63829284"
                           z3="5.69272"
                           zFract="0.24938842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25057"
                           xFract="0.29263108"
                           y3="1.28279"
                           yFract="0.28601018"
                           z3="7.39483"
                           zFract="0.34002676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49169"
                           xFract="0.29037225"
                           y3="3.46358"
                           yFract="0.77223798"
                           z3="7.67133"
                           zFract="0.34584019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82169"
                           xFract="0.78892587"
                           y3="1.28979"
                           yFract="0.2875709"
                           z3="7.78349"
                           zFract="0.35092123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1657"
                           xFract="0.80475169"
                           y3="3.48685"
                           yFract="0.77742625"
                           z3="7.84179"
                           zFract="0.34612256"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.92421"
                           xFract="0.35484632"
                           y3="1.89523"
                           yFract="0.42255949"
                           z3="11.65261"
                           zFract="0.5378127"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08628"
                           xFract="0.96423498"
                           y3="1.91262"
                           yFract="0.42643675"
                           z3="11.8849"
                           zFract="0.53961185"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3210"
                           xFract="0.93344975"
                           y3="4.33912"
                           yFract="0.96744792"
                           z3="9.86173"
                           zFract="0.43660489"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78669"
                           xFract="0.45689141"
                           y3="4.21849"
                           yFract="0.94055232"
                           z3="8.48022"
                           zFract="0.3789815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.03535"
                           xFract="0.12993083"
                           y3="0.63237"
                           yFract="0.14099288"
                           z3="5.32331"
                           zFract="0.24694824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35546"
                           xFract="0.13477999"
                           y3="2.88666"
                           yFract="0.6436082"
                           z3="5.48268"
                           zFract="0.24688837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67668"
                           xFract="0.63984145"
                           y3="0.63899"
                           yFract="0.14246887"
                           z3="5.4770"
                           zFract="0.24656202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93518"
                           xFract="0.63582272"
                           y3="2.86588"
                           yFract="0.6389751"
                           z3="5.69358"
                           zFract="0.24942311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25004"
                           xFract="0.29279294"
                           y3="1.28041"
                           yFract="0.28547954"
                           z3="7.40371"
                           zFract="0.34045095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49563"
                           xFract="0.2907497"
                           y3="3.46704"
                           yFract="0.77300942"
                           z3="7.67913"
                           zFract="0.34619081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8226"
                           xFract="0.7885476"
                           y3="1.29478"
                           yFract="0.28868347"
                           z3="7.77407"
                           zFract="0.35046612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15933"
                           xFract="0.8034902"
                           y3="3.48712"
                           yFract="0.77748644"
                           z3="7.84783"
                           zFract="0.34642527"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.92187"
                           xFract="0.35483263"
                           y3="1.89128"
                           yFract="0.4216788"
                           z3="11.66398"
                           zFract="0.53836214"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08673"
                           xFract="0.96432642"
                           y3="1.91258"
                           yFract="0.42642783"
                           z3="11.89851"
                           zFract="0.54025232"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32008"
                           xFract="0.93339739"
                           y3="4.33799"
                           yFract="0.96719597"
                           z3="9.85996"
                           zFract="0.43652598"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7870"
                           xFract="0.45665036"
                           y3="4.2212"
                           yFract="0.94115654"
                           z3="8.48258"
                           zFract="0.37908736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0502"
                           xFract="0.13397569"
                           y3="0.6218"
                           yFract="0.1386362"
                           z3="5.30194"
                           zFract="0.24591546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35829"
                           xFract="0.13697528"
                           y3="2.87182"
                           yFract="0.64029948"
                           z3="5.48778"
                           zFract="0.24714545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66475"
                           xFract="0.63858235"
                           y3="0.62956"
                           yFract="0.14036637"
                           z3="5.46254"
                           zFract="0.24593041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93596"
                           xFract="0.63495396"
                           y3="2.87506"
                           yFract="0.64102187"
                           z3="5.69614"
                           zFract="0.24952623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24846"
                           xFract="0.29327936"
                           y3="1.27328"
                           yFract="0.28388984"
                           z3="7.43036"
                           zFract="0.34172395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50744"
                           xFract="0.29188231"
                           y3="3.4774"
                           yFract="0.77531928"
                           z3="7.70251"
                           zFract="0.34724179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82534"
                           xFract="0.7874125"
                           y3="1.30977"
                           yFract="0.29202563"
                           z3="7.74579"
                           zFract="0.34909979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1402"
                           xFract="0.79970296"
                           y3="3.48792"
                           yFract="0.77766481"
                           z3="7.86594"
                           zFract="0.34733302"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.91485"
                           xFract="0.35479376"
                           y3="1.87941"
                           yFract="0.41903227"
                           z3="11.69807"
                           zFract="0.54000955"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08807"
                           xFract="0.9645977"
                           y3="1.91247"
                           yFract="0.42640331"
                           z3="11.93935"
                           zFract="0.54217423"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31731"
                           xFract="0.93324059"
                           y3="4.33458"
                           yFract="0.96643568"
                           z3="9.85465"
                           zFract="0.4362893"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78793"
                           xFract="0.45592944"
                           y3="4.22931"
                           yFract="0.94296474"
                           z3="8.48967"
                           zFract="0.37940542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05751"
                           xFract="0.13596645"
                           y3="0.6166"
                           yFract="0.13747681"
                           z3="5.29141"
                           zFract="0.24540657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35969"
                           xFract="0.1380578"
                           y3="2.86451"
                           yFract="0.63866965"
                           z3="5.4903"
                           zFract="0.24727243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65887"
                           xFract="0.63796202"
                           y3="0.62491"
                           yFract="0.13932961"
                           z3="5.45541"
                           zFract="0.24561897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63452736"
                           y3="2.87958"
                           yFract="0.64202964"
                           z3="5.6974"
                           zFract="0.24957696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24768"
                           xFract="0.29351839"
                           y3="1.26977"
                           yFract="0.28310725"
                           z3="7.44349"
                           zFract="0.34235114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51327"
                           xFract="0.29244189"
                           y3="3.48251"
                           yFract="0.7764586"
                           z3="7.71404"
                           zFract="0.34776007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82668"
                           xFract="0.78685192"
                           y3="1.31715"
                           yFract="0.29367107"
                           z3="7.73185"
                           zFract="0.34842633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13078"
                           xFract="0.79783738"
                           y3="3.48832"
                           yFract="0.777754"
                           z3="7.87487"
                           zFract="0.34778058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.91139"
                           xFract="0.35477345"
                           y3="1.87357"
                           yFract="0.41773018"
                           z3="11.71487"
                           zFract="0.5408214"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08873"
                           xFract="0.96473085"
                           y3="1.91242"
                           yFract="0.42639216"
                           z3="11.95947"
                           zFract="0.54312106"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31595"
                           xFract="0.93316425"
                           y3="4.3329"
                           yFract="0.96606111"
                           z3="9.85203"
                           zFract="0.4361725"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78839"
                           xFract="0.45557524"
                           y3="4.2333"
                           yFract="0.94385435"
                           z3="8.49316"
                           zFract="0.37956198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05611"
                           xFract="0.13560916"
                           y3="0.61738"
                           yFract="0.13765072"
                           z3="5.29406"
                           zFract="0.24553425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35775"
                           xFract="0.13849794"
                           y3="2.85717"
                           yFract="0.63703312"
                           z3="5.50342"
                           zFract="0.24790889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66226"
                           xFract="0.63891172"
                           y3="0.62226"
                           yFract="0.13873876"
                           z3="5.45899"
                           zFract="0.2457824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93883"
                           xFract="0.63597306"
                           y3="2.87088"
                           yFract="0.6400899"
                           z3="5.70162"
                           zFract="0.24978331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24613"
                           xFract="0.29247128"
                           y3="1.2765"
                           yFract="0.28460777"
                           z3="7.44723"
                           zFract="0.34252071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5142"
                           xFract="0.29212746"
                           y3="3.48696"
                           yFract="0.77745077"
                           z3="7.72138"
                           zFract="0.34809603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82868"
                           xFract="0.78690317"
                           y3="1.32017"
                           yFract="0.29434441"
                           z3="7.70501"
                           zFract="0.34715002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12965"
                           xFract="0.79780106"
                           y3="3.48668"
                           yFract="0.77738834"
                           z3="7.87895"
                           zFract="0.34797895"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.91135"
                           xFract="0.35594409"
                           y3="1.86296"
                           yFract="0.41536458"
                           z3="11.73723"
                           zFract="0.5418935"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08477"
                           xFract="0.9639053"
                           y3="1.91296"
                           yFract="0.42651256"
                           z3="11.98814"
                           zFract="0.54448336"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31367"
                           xFract="0.93261573"
                           y3="4.33387"
                           yFract="0.96627738"
                           z3="9.8464"
                           zFract="0.435912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78617"
                           xFract="0.45456741"
                           y3="4.23851"
                           yFract="0.94501596"
                           z3="8.5087"
                           zFract="0.38029239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05326"
                           xFract="0.13488269"
                           y3="0.61896"
                           yFract="0.138003"
                           z3="5.29944"
                           zFract="0.2457935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35382"
                           xFract="0.13939632"
                           y3="2.84224"
                           yFract="0.63370434"
                           z3="5.53011"
                           zFract="0.24920359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66916"
                           xFract="0.64084543"
                           y3="0.61686"
                           yFract="0.13753478"
                           z3="5.46626"
                           zFract="0.24611429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94388"
                           xFract="0.63891739"
                           y3="2.85316"
                           yFract="0.63613906"
                           z3="5.7102"
                           zFract="0.25020287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24297"
                           xFract="0.29033881"
                           y3="1.2902"
                           yFract="0.28766231"
                           z3="7.45483"
                           zFract="0.34286529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51611"
                           xFract="0.2914916"
                           y3="3.49601"
                           yFract="0.77946855"
                           z3="7.73632"
                           zFract="0.34877982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83275"
                           xFract="0.7870081"
                           y3="1.32631"
                           yFract="0.29571338"
                           z3="7.65039"
                           zFract="0.34455271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12735"
                           xFract="0.79772735"
                           y3="3.48334"
                           yFract="0.77664366"
                           z3="7.88724"
                           zFract="0.34838203"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.91127"
                           xFract="0.35832534"
                           y3="1.84138"
                           yFract="0.41055312"
                           z3="11.78273"
                           zFract="0.54407508"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0767"
                           xFract="0.96222185"
                           y3="1.91407"
                           yFract="0.42676004"
                           z3="12.04648"
                           zFract="0.5472555"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30904"
                           xFract="0.93150182"
                           y3="4.33584"
                           yFract="0.96671661"
                           z3="9.83495"
                           zFract="0.43538221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78164"
                           xFract="0.45251659"
                           y3="4.24909"
                           yFract="0.94737488"
                           z3="8.54032"
                           zFract="0.38177866"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05312"
                           xFract="0.13555532"
                           y3="0.61266"
                           yFract="0.13659835"
                           z3="5.30809"
                           zFract="0.24621227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35575"
                           xFract="0.13915082"
                           y3="2.84781"
                           yFract="0.63494622"
                           z3="5.53318"
                           zFract="0.24933347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67146"
                           xFract="0.64192314"
                           y3="0.61116"
                           yFract="0.13626391"
                           z3="5.4723"
                           zFract="0.24640196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94284"
                           xFract="0.6387652"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.70356"
                           zFract="0.24989354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24435"
                           xFract="0.29081107"
                           y3="1.28835"
                           yFract="0.28724984"
                           z3="7.45407"
                           zFract="0.34282856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51723"
                           xFract="0.29117503"
                           y3="3.50081"
                           yFract="0.78053876"
                           z3="7.73771"
                           zFract="0.34883411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82979"
                           xFract="0.78805291"
                           y3="1.31175"
                           yFract="0.29246709"
                           z3="7.64508"
                           zFract="0.34433521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12587"
                           xFract="0.79645499"
                           y3="3.49222"
                           yFract="0.77862354"
                           z3="7.89178"
                           zFract="0.34858553"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.90457"
                           xFract="0.35865044"
                           y3="1.82679"
                           yFract="0.40730014"
                           z3="11.80419"
                           zFract="0.54513061"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07864"
                           xFract="0.96225706"
                           y3="1.91713"
                           yFract="0.4274423"
                           z3="12.07925"
                           zFract="0.54878988"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3059"
                           xFract="0.92997628"
                           y3="4.34411"
                           yFract="0.96856048"
                           z3="9.82943"
                           zFract="0.43511719"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78165"
                           xFract="0.4518777"
                           y3="4.25486"
                           yFract="0.94866135"
                           z3="8.55659"
                           zFract="0.38253612"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05299"
                           xFract="0.13620989"
                           y3="0.60654"
                           yFract="0.13523384"
                           z3="5.31649"
                           zFract="0.24661892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35762"
                           xFract="0.13891039"
                           y3="2.85323"
                           yFract="0.63615466"
                           z3="5.53615"
                           zFract="0.24945906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67369"
                           xFract="0.64296955"
                           y3="0.60562"
                           yFract="0.13502872"
                           z3="5.47816"
                           zFract="0.24668107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94183"
                           xFract="0.6386188"
                           y3="2.85228"
                           yFract="0.63594285"
                           z3="5.69711"
                           zFract="0.24959307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24569"
                           xFract="0.29127004"
                           y3="1.28655"
                           yFract="0.28684851"
                           z3="7.45333"
                           zFract="0.34279281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51832"
                           xFract="0.29086932"
                           y3="3.50546"
                           yFract="0.78157552"
                           z3="7.73907"
                           zFract="0.34888732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82691"
                           xFract="0.78906765"
                           y3="1.2976"
                           yFract="0.28931221"
                           z3="7.63993"
                           zFract="0.34412433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12445"
                           xFract="0.79522199"
                           y3="3.50085"
                           yFract="0.78054768"
                           z3="7.89619"
                           zFract="0.34878314"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.89806"
                           xFract="0.35896562"
                           y3="1.81262"
                           yFract="0.4041408"
                           z3="11.82503"
                           zFract="0.54615566"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08052"
                           xFract="0.96229177"
                           y3="1.92009"
                           yFract="0.42810226"
                           z3="12.11108"
                           zFract="0.55028029"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30286"
                           xFract="0.92849673"
                           y3="4.35214"
                           yFract="0.97035085"
                           z3="9.82407"
                           zFract="0.43485983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78166"
                           xFract="0.45125768"
                           y3="4.26046"
                           yFract="0.94990992"
                           z3="8.5724"
                           zFract="0.38327217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0574"
                           xFract="0.13746452"
                           y3="0.60292"
                           yFract="0.13442673"
                           z3="5.31874"
                           zFract="0.24671833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3593"
                           xFract="0.13865322"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.53334"
                           zFract="0.24931297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67143"
                           xFract="0.64286803"
                           y3="0.6026"
                           yFract="0.13435538"
                           z3="5.47713"
                           zFract="0.24664407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9414"
                           xFract="0.63848569"
                           y3="2.85273"
                           yFract="0.63604318"
                           z3="5.69231"
                           zFract="0.24936724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2461"
                           xFract="0.29143149"
                           y3="1.28581"
                           yFract="0.28668352"
                           z3="7.45125"
                           zFract="0.34269479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5274"
                           xFract="0.29301902"
                           y3="3.50191"
                           yFract="0.78078401"
                           z3="7.7368"
                           zFract="0.34876002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82468"
                           xFract="0.78902635"
                           y3="1.29409"
                           yFract="0.28852963"
                           z3="7.64544"
                           zFract="0.34439642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11587"
                           xFract="0.79346772"
                           y3="3.50171"
                           yFract="0.78073942"
                           z3="7.89598"
                           zFract="0.34879656"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.90076"
                           xFract="0.36169441"
                           y3="1.79275"
                           yFract="0.3997106"
                           z3="11.8468"
                           zFract="0.5472075"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0712"
                           xFract="0.95964921"
                           y3="1.92766"
                           yFract="0.42979006"
                           z3="12.15131"
                           zFract="0.55219136"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29977"
                           xFract="0.92677318"
                           y3="4.36228"
                           yFract="0.97261166"
                           z3="9.83626"
                           zFract="0.43542657"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78033"
                           xFract="0.45047856"
                           y3="4.26516"
                           yFract="0.95095783"
                           z3="8.58714"
                           zFract="0.38396315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06427"
                           xFract="0.13941797"
                           y3="0.59729"
                           yFract="0.13317146"
                           z3="5.32224"
                           zFract="0.24687293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36192"
                           xFract="0.13825458"
                           y3="2.86662"
                           yFract="0.63914009"
                           z3="5.52896"
                           zFract="0.24908528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66792"
                           xFract="0.64271144"
                           y3="0.5979"
                           yFract="0.13330747"
                           z3="5.47553"
                           zFract="0.24658661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94072"
                           xFract="0.6382776"
                           y3="2.85342"
                           yFract="0.63619702"
                           z3="5.68485"
                           zFract="0.24901632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24674"
                           xFract="0.29168183"
                           y3="1.28467"
                           yFract="0.28642935"
                           z3="7.4480"
                           zFract="0.34254161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54152"
                           xFract="0.29636189"
                           y3="3.49639"
                           yFract="0.77955328"
                           z3="7.73326"
                           zFract="0.34856159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82123"
                           xFract="0.78896688"
                           y3="1.28862"
                           yFract="0.28731004"
                           z3="7.6540"
                           zFract="0.34481911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10254"
                           xFract="0.79074071"
                           y3="3.50306"
                           yFract="0.78104042"
                           z3="7.89565"
                           zFract="0.34881721"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.90497"
                           xFract="0.36594015"
                           y3="1.76185"
                           yFract="0.39282115"
                           z3="11.88067"
                           zFract="0.54884391"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0567"
                           xFract="0.95554095"
                           y3="1.93941"
                           yFract="0.43240984"
                           z3="12.21388"
                           zFract="0.55516373"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29497"
                           xFract="0.92409486"
                           y3="4.37804"
                           yFract="0.9761255"
                           z3="9.85523"
                           zFract="0.43630852"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77826"
                           xFract="0.44926539"
                           y3="4.27248"
                           yFract="0.9525899"
                           z3="8.61007"
                           zFract="0.38503803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06603"
                           xFract="0.1396927"
                           y3="0.59788"
                           yFract="0.13330301"
                           z3="5.32188"
                           zFract="0.24684989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36194"
                           xFract="0.13813628"
                           y3="2.86772"
                           yFract="0.63938535"
                           z3="5.52795"
                           zFract="0.24903576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66714"
                           xFract="0.64252288"
                           y3="0.59824"
                           yFract="0.13338328"
                           z3="5.47403"
                           zFract="0.24651757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94131"
                           xFract="0.63862933"
                           y3="2.85128"
                           yFract="0.63571989"
                           z3="5.68394"
                           zFract="0.24897528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24611"
                           xFract="0.29146119"
                           y3="1.28556"
                           yFract="0.28662778"
                           z3="7.44753"
                           zFract="0.34251978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54398"
                           xFract="0.2970385"
                           y3="3.49458"
                           yFract="0.77914972"
                           z3="7.73381"
                           zFract="0.34858344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82113"
                           xFract="0.7890053"
                           y3="1.2881"
                           yFract="0.2871941"
                           z3="7.65852"
                           zFract="0.34503338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10001"
                           xFract="0.79037708"
                           y3="3.50193"
                           yFract="0.78078847"
                           z3="7.89633"
                           zFract="0.34885846"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.89872"
                           xFract="0.36617232"
                           y3="1.74888"
                           yFract="0.38992937"
                           z3="11.89331"
                           zFract="0.54947958"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.05831"
                           xFract="0.95518584"
                           y3="1.94541"
                           yFract="0.43374759"
                           z3="12.24036"
                           zFract="0.55639758"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29412"
                           xFract="0.92338521"
                           y3="4.38295"
                           yFract="0.97722023"
                           z3="9.86185"
                           zFract="0.43661491"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77677"
                           xFract="0.44874077"
                           y3="4.27461"
                           yFract="0.9530648"
                           z3="8.61692"
                           zFract="0.38536175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07132"
                           xFract="0.1405155"
                           y3="0.59968"
                           yFract="0.13370434"
                           z3="5.32083"
                           zFract="0.24678212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36198"
                           xFract="0.13777862"
                           y3="2.87101"
                           yFract="0.64011888"
                           z3="5.52492"
                           zFract="0.24888729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66479"
                           xFract="0.64195749"
                           y3="0.59924"
                           yFract="0.13360624"
                           z3="5.46955"
                           zFract="0.24631145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94308"
                           xFract="0.63968566"
                           y3="2.84485"
                           yFract="0.63428626"
                           z3="5.68121"
                           zFract="0.24885219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24423"
                           xFract="0.29079897"
                           y3="1.28825"
                           yFract="0.28722754"
                           z3="7.44611"
                           zFract="0.34245376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55137"
                           xFract="0.29907249"
                           y3="3.48913"
                           yFract="0.77793459"
                           z3="7.73544"
                           zFract="0.34864808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82082"
                           xFract="0.78912085"
                           y3="1.28652"
                           yFract="0.28684182"
                           z3="7.67206"
                           zFract="0.34567532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09244"
                           xFract="0.78929008"
                           y3="3.49854"
                           yFract="0.78003264"
                           z3="7.89837"
                           zFract="0.34898215"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.87996"
                           xFract="0.3668669"
                           y3="1.70997"
                           yFract="0.38125401"
                           z3="11.93125"
                           zFract="0.55138755"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06312"
                           xFract="0.95411885"
                           y3="1.96339"
                           yFract="0.4377564"
                           z3="12.31979"
                           zFract="0.56009877"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29155"
                           xFract="0.9212513"
                           y3="4.39769"
                           yFract="0.98050665"
                           z3="9.88171"
                           zFract="0.4375341"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77227"
                           xFract="0.44715999"
                           y3="4.28101"
                           yFract="0.95449174"
                           z3="8.63746"
                           zFract="0.3863325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08189"
                           xFract="0.14216138"
                           y3="0.60326"
                           yFract="0.13450253"
                           z3="5.31871"
                           zFract="0.24664568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36208"
                           xFract="0.13706605"
                           y3="2.8776"
                           yFract="0.64158818"
                           z3="5.51886"
                           zFract="0.24859027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6601"
                           xFract="0.64082755"
                           y3="0.60125"
                           yFract="0.13405438"
                           z3="5.46059"
                           zFract="0.24589917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94662"
                           xFract="0.6417983"
                           y3="2.83199"
                           yFract="0.631419"
                           z3="5.67575"
                           zFract="0.24860602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24046"
                           xFract="0.28947261"
                           y3="1.29363"
                           yFract="0.28842707"
                           z3="7.44329"
                           zFract="0.3423227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56614"
                           xFract="0.30313854"
                           y3="3.47823"
                           yFract="0.77550433"
                           z3="7.73871"
                           zFract="0.34877784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8202"
                           xFract="0.78935194"
                           y3="1.28336"
                           yFract="0.28613727"
                           z3="7.69915"
                           zFract="0.34695967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07729"
                           xFract="0.78711415"
                           y3="3.49176"
                           yFract="0.77852098"
                           z3="7.90246"
                           zFract="0.34923003"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.84245"
                           xFract="0.36825688"
                           y3="1.63216"
                           yFract="0.36390554"
                           z3="12.00711"
                           zFract="0.55520251"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07275"
                           xFract="0.95198681"
                           y3="1.99935"
                           yFract="0.44577403"
                           z3="12.47866"
                           zFract="0.56750158"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28642"
                           xFract="0.91698763"
                           y3="4.42715"
                           yFract="0.98707504"
                           z3="9.92144"
                           zFract="0.43937295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76328"
                           xFract="0.44400037"
                           y3="4.29381"
                           yFract="0.95734562"
                           z3="8.67854"
                           zFract="0.38827397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08164"
                           xFract="0.14193424"
                           y3="0.60487"
                           yFract="0.1348615"
                           z3="5.31844"
                           zFract="0.24663098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36174"
                           xFract="0.13695479"
                           y3="2.87801"
                           yFract="0.6416796"
                           z3="5.51988"
                           zFract="0.24863866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66075"
                           xFract="0.64079772"
                           y3="0.60265"
                           yFract="0.13436653"
                           z3="5.46085"
                           zFract="0.24590721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94753"
                           xFract="0.64239294"
                           y3="2.82822"
                           yFract="0.63057845"
                           z3="5.67726"
                           zFract="0.24868089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23955"
                           xFract="0.28926447"
                           y3="1.29392"
                           yFract="0.28849172"
                           z3="7.44448"
                           zFract="0.34238095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56493"
                           xFract="0.30284353"
                           y3="3.47878"
                           yFract="0.77562696"
                           z3="7.74151"
                           zFract="0.34891243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82066"
                           xFract="0.78966966"
                           y3="1.2813"
                           yFract="0.28567798"
                           z3="7.70414"
                           zFract="0.34719706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07747"
                           xFract="0.7871023"
                           y3="3.49218"
                           yFract="0.77861462"
                           z3="7.90527"
                           zFract="0.3493613"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.83771"
                           xFract="0.36960283"
                           y3="1.61179"
                           yFract="0.35936385"
                           z3="12.02364"
                           zFract="0.55602959"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07009"
                           xFract="0.95023866"
                           y3="2.01046"
                           yFract="0.44825111"
                           z3="12.51825"
                           zFract="0.56935735"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28635"
                           xFract="0.91642545"
                           y3="4.43209"
                           yFract="0.98817646"
                           z3="9.92871"
                           zFract="0.43970768"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76146"
                           xFract="0.44343305"
                           y3="4.29575"
                           yFract="0.95777816"
                           z3="8.68338"
                           zFract="0.38850418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0809"
                           xFract="0.14125586"
                           y3="0.60969"
                           yFract="0.13593616"
                           z3="5.31764"
                           zFract="0.24658735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36073"
                           xFract="0.13662292"
                           y3="2.87924"
                           yFract="0.64195384"
                           z3="5.52293"
                           zFract="0.24878332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66269"
                           xFract="0.64070854"
                           y3="0.60683"
                           yFract="0.1352985"
                           z3="5.46165"
                           zFract="0.24593235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95024"
                           xFract="0.64417408"
                           y3="2.8169"
                           yFract="0.62805454"
                           z3="5.68177"
                           zFract="0.24890462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23683"
                           xFract="0.28864421"
                           y3="1.29477"
                           yFract="0.28868124"
                           z3="7.44807"
                           zFract="0.34255664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56129"
                           xFract="0.30195656"
                           y3="3.48043"
                           yFract="0.77599485"
                           z3="7.74991"
                           zFract="0.34931624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82205"
                           xFract="0.79062364"
                           y3="1.27513"
                           yFract="0.28430232"
                           z3="7.71912"
                           zFract="0.34790966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07803"
                           xFract="0.78707174"
                           y3="3.49343"
                           yFract="0.77889332"
                           z3="7.91369"
                           zFract="0.3497546"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.82349"
                           xFract="0.37364293"
                           y3="1.55066"
                           yFract="0.34573434"
                           z3="12.07322"
                           zFract="0.55851039"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0621"
                           xFract="0.94498892"
                           y3="2.04382"
                           yFract="0.45568903"
                           z3="12.63701"
                           zFract="0.57492418"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28616"
                           xFract="0.91474166"
                           y3="4.44692"
                           yFract="0.99148295"
                           z3="9.95054"
                           zFract="0.44071274"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75602"
                           xFract="0.44173607"
                           y3="4.30156"
                           yFract="0.95907356"
                           z3="8.69789"
                           zFract="0.38919432"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.08061"
                           xFract="0.14098877"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.31733"
                           zFract="0.2465704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36034"
                           xFract="0.13649421"
                           y3="2.87972"
                           yFract="0.64206086"
                           z3="5.52413"
                           zFract="0.24884023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66345"
                           xFract="0.64067222"
                           y3="0.60848"
                           yFract="0.13566638"
                           z3="5.46196"
                           zFract="0.24594202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9513"
                           xFract="0.64487435"
                           y3="2.81244"
                           yFract="0.62706015"
                           z3="5.68355"
                           zFract="0.24899293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23576"
                           xFract="0.2884007"
                           y3="1.2951"
                           yFract="0.28875482"
                           z3="7.44948"
                           zFract="0.34262566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55985"
                           xFract="0.30160597"
                           y3="3.48108"
                           yFract="0.77613977"
                           z3="7.75322"
                           zFract="0.34947537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8226"
                           xFract="0.79100096"
                           y3="1.27269"
                           yFract="0.28375829"
                           z3="7.72501"
                           zFract="0.34818985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07825"
                           xFract="0.78705874"
                           y3="3.49393"
                           yFract="0.7790048"
                           z3="7.9170"
                           zFract="0.3499092"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.81789"
                           xFract="0.37523355"
                           y3="1.52659"
                           yFract="0.3403677"
                           z3="12.09274"
                           zFract="0.55948711"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.05895"
                           xFract="0.94292169"
                           y3="2.05695"
                           yFract="0.45861649"
                           z3="12.68378"
                           zFract="0.57711653"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28608"
                           xFract="0.91407759"
                           y3="4.45276"
                           yFract="0.99278503"
                           z3="9.95913"
                           zFract="0.44110823"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75387"
                           xFract="0.44106608"
                           y3="4.30385"
                           yFract="0.95958414"
                           z3="8.70361"
                           zFract="0.38946639"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07663"
                           xFract="0.14021932"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.31882"
                           zFract="0.24665213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36015"
                           xFract="0.13656076"
                           y3="2.87879"
                           yFract="0.64185351"
                           z3="5.5297"
                           zFract="0.24910495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66596"
                           xFract="0.64105419"
                           y3="0.60941"
                           yFract="0.13587373"
                           z3="5.46758"
                           zFract="0.2461982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95089"
                           xFract="0.64487616"
                           y3="2.81171"
                           yFract="0.62689739"
                           z3="5.69077"
                           zFract="0.24933576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23584"
                           xFract="0.28866272"
                           y3="1.29288"
                           yFract="0.28825985"
                           z3="7.45424"
                           zFract="0.34285357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55236"
                           xFract="0.29953599"
                           y3="3.48668"
                           yFract="0.77738834"
                           z3="7.75878"
                           zFract="0.34974978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82319"
                           xFract="0.79136936"
                           y3="1.2704"
                           yFract="0.28324772"
                           z3="7.72606"
                           zFract="0.34824148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08319"
                           xFract="0.78750512"
                           y3="3.49851"
                           yFract="0.78002595"
                           z3="7.92297"
                           zFract="0.35016878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.80386"
                           xFract="0.37449805"
                           y3="1.50879"
                           yFract="0.33639903"
                           z3="12.10863"
                           zFract="0.56030653"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06411"
                           xFract="0.94284418"
                           y3="2.06663"
                           yFract="0.46077474"
                           z3="12.72175"
                           zFract="0.57887574"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28766"
                           xFract="0.91431308"
                           y3="4.45339"
                           yFract="0.9929255"
                           z3="9.96325"
                           zFract="0.44129687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75369"
                           xFract="0.44112901"
                           y3="4.30297"
                           yFract="0.95938793"
                           z3="8.69759"
                           zFract="0.38918454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06899"
                           xFract="0.13874118"
                           y3="0.6116"
                           yFract="0.13636201"
                           z3="5.32168"
                           zFract="0.24680901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3598"
                           xFract="0.1366919"
                           y3="2.8770"
                           yFract="0.64145441"
                           z3="5.54041"
                           zFract="0.24961392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67078"
                           xFract="0.64178723"
                           y3="0.6112"
                           yFract="0.13627283"
                           z3="5.47835"
                           zFract="0.24668911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95011"
                           xFract="0.64487974"
                           y3="2.81032"
                           yFract="0.62658747"
                           z3="5.70463"
                           zFract="0.24999382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23598"
                           xFract="0.28916514"
                           y3="1.2886"
                           yFract="0.28730558"
                           z3="7.46337"
                           zFract="0.34329079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53798"
                           xFract="0.295562"
                           y3="3.49743"
                           yFract="0.77978516"
                           z3="7.76946"
                           zFract="0.35027688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8243"
                           xFract="0.79207485"
                           y3="1.26598"
                           yFract="0.28226224"
                           z3="7.72807"
                           zFract="0.34834043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09266"
                           xFract="0.7883586"
                           y3="3.50731"
                           yFract="0.781988"
                           z3="7.93443"
                           zFract="0.35066709"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.77692"
                           xFract="0.37308365"
                           y3="1.47463"
                           yFract="0.32878273"
                           z3="12.13915"
                           zFract="0.56188032"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0740"
                           xFract="0.94269267"
                           y3="2.08521"
                           yFract="0.46491733"
                           z3="12.79465"
                           zFract="0.58225338"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29069"
                           xFract="0.91476559"
                           y3="4.45459"
                           yFract="0.99319305"
                           z3="9.97116"
                           zFract="0.44165908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75335"
                           xFract="0.44125209"
                           y3="4.30127"
                           yFract="0.9590089"
                           z3="8.68605"
                           zFract="0.38864426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05371"
                           xFract="0.135786"
                           y3="0.61161"
                           yFract="0.13636424"
                           z3="5.32741"
                           zFract="0.24712325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35909"
                           xFract="0.13695113"
                           y3="2.87343"
                           yFract="0.64065844"
                           z3="5.56181"
                           zFract="0.25063094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68041"
                           xFract="0.6432525"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.49991"
                           zFract="0.2476719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94853"
                           xFract="0.64488303"
                           y3="2.80754"
                           yFract="0.62596764"
                           z3="5.73234"
                           zFract="0.25130954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23626"
                           xFract="0.29016885"
                           y3="1.28005"
                           yFract="0.28539928"
                           z3="7.48165"
                           zFract="0.34416615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50922"
                           xFract="0.28761402"
                           y3="3.51893"
                           yFract="0.78457878"
                           z3="7.79081"
                           zFract="0.3513306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82654"
                           xFract="0.79348747"
                           y3="1.25716"
                           yFract="0.28029573"
                           z3="7.73209"
                           zFract="0.34853824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1116"
                           xFract="0.79006667"
                           y3="3.5249"
                           yFract="0.78590985"
                           z3="7.95735"
                           zFract="0.35166373"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.72304"
                           xFract="0.37025486"
                           y3="1.40631"
                           yFract="0.31355014"
                           z3="12.20019"
                           zFract="0.5650279"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0938"
                           xFract="0.94239241"
                           y3="2.12238"
                           yFract="0.47320473"
                           z3="12.94047"
                           zFract="0.58900952"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29676"
                           xFract="0.91567144"
                           y3="4.4570"
                           yFract="0.99373038"
                           z3="9.98697"
                           zFract="0.44238298"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75267"
                           xFract="0.44149823"
                           y3="4.29787"
                           yFract="0.95825084"
                           z3="8.66296"
                           zFract="0.38756321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06014"
                           xFract="0.13703022"
                           y3="0.6116"
                           yFract="0.13636201"
                           z3="5.3250"
                           zFract="0.24699108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35939"
                           xFract="0.13684253"
                           y3="2.87493"
                           yFract="0.64099288"
                           z3="5.55281"
                           zFract="0.25020322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67636"
                           xFract="0.64263611"
                           y3="0.61327"
                           yFract="0.13673436"
                           z3="5.49084"
                           zFract="0.24725845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9492"
                           xFract="0.64488262"
                           y3="2.80871"
                           yFract="0.62622851"
                           z3="5.72068"
                           zFract="0.25075589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23614"
                           xFract="0.28974583"
                           y3="1.28365"
                           yFract="0.28620193"
                           z3="7.47396"
                           zFract="0.34379791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52132"
                           xFract="0.2909573"
                           y3="3.50989"
                           yFract="0.78256323"
                           z3="7.78183"
                           zFract="0.35088738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8256"
                           xFract="0.7928937"
                           y3="1.26087"
                           yFract="0.28112291"
                           z3="7.7304"
                           zFract="0.34845508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10363"
                           xFract="0.7893477"
                           y3="3.5175"
                           yFract="0.78425995"
                           z3="7.9477"
                           zFract="0.35124409"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.74571"
                           xFract="0.3714457"
                           y3="1.43505"
                           yFract="0.31995799"
                           z3="12.17451"
                           zFract="0.56370369"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08547"
                           xFract="0.94251899"
                           y3="2.10674"
                           yFract="0.46971764"
                           z3="12.87912"
                           zFract="0.58616705"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29421"
                           xFract="0.91529174"
                           y3="4.45598"
                           yFract="0.99350296"
                           z3="9.98032"
                           zFract="0.44207849"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75295"
                           xFract="0.44139355"
                           y3="4.2993"
                           yFract="0.95856967"
                           z3="8.67268"
                           zFract="0.38801831"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05939"
                           xFract="0.1372495"
                           y3="0.60832"
                           yFract="0.13563071"
                           z3="5.32872"
                           zFract="0.24717412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35896"
                           xFract="0.13721698"
                           y3="2.87081"
                           yFract="0.64007429"
                           z3="5.56094"
                           zFract="0.25059467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67461"
                           xFract="0.64252102"
                           y3="0.61126"
                           yFract="0.13628621"
                           z3="5.49751"
                           zFract="0.24758134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94684"
                           xFract="0.64328909"
                           y3="2.81895"
                           yFract="0.62851161"
                           z3="5.73341"
                           zFract="0.25134581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23773"
                           xFract="0.2897056"
                           y3="1.28678"
                           yFract="0.28689979"
                           z3="7.47955"
                           zFract="0.34405166"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51401"
                           xFract="0.28938414"
                           y3="3.51133"
                           yFract="0.78288429"
                           z3="7.78817"
                           zFract="0.351205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82497"
                           xFract="0.79148692"
                           y3="1.27244"
                           yFract="0.28370255"
                           z3="7.72794"
                           zFract="0.34832158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10711"
                           xFract="0.78995273"
                           y3="3.51811"
                           yFract="0.78439596"
                           z3="7.95455"
                           zFract="0.351556"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.74095"
                           xFract="0.37309432"
                           y3="1.41192"
                           yFract="0.31480094"
                           z3="12.18748"
                           zFract="0.56436758"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07771"
                           xFract="0.93936837"
                           y3="2.1216"
                           yFract="0.47303082"
                           z3="12.92266"
                           zFract="0.58821751"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29732"
                           xFract="0.91659379"
                           y3="4.44967"
                           yFract="0.99209609"
                           z3="9.98702"
                           zFract="0.44239596"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75597"
                           xFract="0.44267931"
                           y3="4.29298"
                           yFract="0.95716057"
                           z3="8.65817"
                           zFract="0.38733601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05916"
                           xFract="0.13731388"
                           y3="0.60734"
                           yFract="0.13541221"
                           z3="5.32983"
                           zFract="0.24722876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35883"
                           xFract="0.13732956"
                           y3="2.86957"
                           yFract="0.63979782"
                           z3="5.56337"
                           zFract="0.25071169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67408"
                           xFract="0.64248408"
                           y3="0.61067"
                           yFract="0.13615466"
                           z3="5.49951"
                           zFract="0.24767816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94614"
                           xFract="0.64281391"
                           y3="2.82201"
                           yFract="0.62919387"
                           z3="5.73722"
                           zFract="0.25152236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23821"
                           xFract="0.289694"
                           y3="1.28772"
                           yFract="0.28710938"
                           z3="7.48122"
                           zFract="0.34412744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51182"
                           xFract="0.28891188"
                           y3="3.51177"
                           yFract="0.7829824"
                           z3="7.79007"
                           zFract="0.35130017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82478"
                           xFract="0.79106591"
                           y3="1.2759"
                           yFract="0.28447399"
                           z3="7.7272"
                           zFract="0.34828146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10815"
                           xFract="0.7901338"
                           y3="3.51829"
                           yFract="0.78443609"
                           z3="7.95659"
                           zFract="0.35164889"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.73953"
                           xFract="0.37358834"
                           y3="1.4050"
                           yFract="0.31325806"
                           z3="12.19136"
                           zFract="0.56456618"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07539"
                           xFract="0.93842673"
                           y3="2.12604"
                           yFract="0.47402076"
                           z3="12.93568"
                           zFract="0.58883068"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29825"
                           xFract="0.91698349"
                           y3="4.44778"
                           yFract="0.99167469"
                           z3="9.98902"
                           zFract="0.44249073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75688"
                           xFract="0.44306515"
                           y3="4.29109"
                           yFract="0.95673917"
                           z3="8.65384"
                           zFract="0.38713238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06107"
                           xFract="0.137993"
                           y3="0.60455"
                           yFract="0.13479015"
                           z3="5.33315"
                           zFract="0.24738444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35766"
                           xFract="0.13758094"
                           y3="2.86527"
                           yFract="0.63883909"
                           z3="5.56688"
                           zFract="0.25088774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67035"
                           xFract="0.64206616"
                           y3="0.60794"
                           yFract="0.13554598"
                           z3="5.50164"
                           zFract="0.24779391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94387"
                           xFract="0.6408857"
                           y3="2.83542"
                           yFract="0.63218375"
                           z3="5.7450"
                           zFract="0.25187334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23953"
                           xFract="0.28925838"
                           y3="1.29394"
                           yFract="0.28849618"
                           z3="7.48491"
                           zFract="0.34428723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5088"
                           xFract="0.28863789"
                           y3="3.50898"
                           yFract="0.78236034"
                           z3="7.79468"
                           zFract="0.3515309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82348"
                           xFract="0.78901871"
                           y3="1.29207"
                           yFract="0.28807925"
                           z3="7.72625"
                           zFract="0.34821341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10917"
                           xFract="0.79072083"
                           y3="3.51478"
                           yFract="0.7836535"
                           z3="7.96084"
                           zFract="0.35185219"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.7225"
                           xFract="0.37120888"
                           y3="1.39678"
                           yFract="0.31142534"
                           z3="12.20092"
                           zFract="0.5650798"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0825"
                           xFract="0.93932373"
                           y3="2.13034"
                           yFract="0.47497949"
                           z3="12.95939"
                           zFract="0.5899209"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30134"
                           xFract="0.91858599"
                           y3="4.43873"
                           yFract="0.98965691"
                           z3="9.99217"
                           zFract="0.44264545"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76105"
                           xFract="0.44473206"
                           y3="4.28334"
                           yFract="0.95501124"
                           z3="8.64094"
                           zFract="0.38652506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06155"
                           xFract="0.13816465"
                           y3="0.60384"
                           yFract="0.13463185"
                           z3="5.3340"
                           zFract="0.24742432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35736"
                           xFract="0.13764511"
                           y3="2.86417"
                           yFract="0.63859384"
                           z3="5.56778"
                           zFract="0.25093288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6694"
                           xFract="0.64196024"
                           y3="0.60724"
                           yFract="0.13538991"
                           z3="5.50218"
                           zFract="0.24782328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9433"
                           xFract="0.64039456"
                           y3="2.83885"
                           yFract="0.63294851"
                           z3="5.74699"
                           zFract="0.25196308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23986"
                           xFract="0.28914559"
                           y3="1.29553"
                           yFract="0.28885069"
                           z3="7.48585"
                           zFract="0.34432794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50803"
                           xFract="0.28856899"
                           y3="3.50826"
                           yFract="0.78219981"
                           z3="7.79586"
                           zFract="0.35158996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82314"
                           xFract="0.78849318"
                           y3="1.29621"
                           yFract="0.2890023"
                           z3="7.7260"
                           zFract="0.34819569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10944"
                           xFract="0.79087298"
                           y3="3.51388"
                           yFract="0.78345284"
                           z3="7.96193"
                           zFract="0.35190431"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71815"
                           xFract="0.37060113"
                           y3="1.39468"
                           yFract="0.31095712"
                           z3="12.20337"
                           zFract="0.56521137"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08432"
                           xFract="0.93955342"
                           y3="2.13144"
                           yFract="0.47522474"
                           z3="12.96545"
                           zFract="0.59019954"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30213"
                           xFract="0.91899528"
                           y3="4.43642"
                           yFract="0.98914187"
                           z3="9.99298"
                           zFract="0.44268522"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76212"
                           xFract="0.44515883"
                           y3="4.28136"
                           yFract="0.95456978"
                           z3="8.63764"
                           zFract="0.38636969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06074"
                           xFract="0.13785812"
                           y3="0.60519"
                           yFract="0.13493284"
                           z3="5.33538"
                           zFract="0.24748947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35632"
                           xFract="0.13752401"
                           y3="2.86345"
                           yFract="0.63843331"
                           z3="5.56485"
                           zFract="0.25079893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6697"
                           xFract="0.64197271"
                           y3="0.60765"
                           yFract="0.13548132"
                           z3="5.50054"
                           zFract="0.2477444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94281"
                           xFract="0.63986669"
                           y3="2.84275"
                           yFract="0.63381805"
                           z3="5.74416"
                           zFract="0.25182455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23962"
                           xFract="0.28896703"
                           y3="1.29672"
                           yFract="0.28911601"
                           z3="7.48735"
                           zFract="0.34439737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50721"
                           xFract="0.28843489"
                           y3="3.50804"
                           yFract="0.78215076"
                           z3="7.79772"
                           zFract="0.35168039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82252"
                           xFract="0.78794794"
                           y3="1.30004"
                           yFract="0.28985624"
                           z3="7.72876"
                           zFract="0.34832122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11146"
                           xFract="0.79139456"
                           y3="3.5127"
                           yFract="0.78318975"
                           z3="7.96277"
                           zFract="0.35194006"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71589"
                           xFract="0.37035412"
                           y3="1.39297"
                           yFract="0.31057586"
                           z3="12.20294"
                           zFract="0.56520048"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.08162"
                           xFract="0.93884929"
                           y3="2.13308"
                           yFract="0.4755904"
                           z3="12.9709"
                           zFract="0.59046156"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30386"
                           xFract="0.91990615"
                           y3="4.43123"
                           yFract="0.98798471"
                           z3="9.98942"
                           zFract="0.44252104"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76415"
                           xFract="0.44584782"
                           y3="4.27869"
                           yFract="0.95397448"
                           z3="8.63397"
                           zFract="0.38619525"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05928"
                           xFract="0.13730709"
                           y3="0.60761"
                           yFract="0.13547241"
                           z3="5.33786"
                           zFract="0.24760657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35446"
                           xFract="0.13730658"
                           y3="2.86217"
                           yFract="0.63814792"
                           z3="5.55959"
                           zFract="0.25055843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67023"
                           xFract="0.6419941"
                           y3="0.60838"
                           yFract="0.13564409"
                           z3="5.49759"
                           zFract="0.24760256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94194"
                           xFract="0.63891884"
                           y3="2.84977"
                           yFract="0.63538322"
                           z3="5.73907"
                           zFract="0.25157534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2392"
                           xFract="0.28864927"
                           y3="1.29885"
                           yFract="0.28959091"
                           z3="7.49005"
                           zFract="0.34452233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50574"
                           xFract="0.28819513"
                           y3="3.50764"
                           yFract="0.78206157"
                           z3="7.80107"
                           zFract="0.35184325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8214"
                           xFract="0.78696509"
                           y3="1.30694"
                           yFract="0.29139466"
                           z3="7.73371"
                           zFract="0.34854632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11509"
                           xFract="0.79233069"
                           y3="3.51059"
                           yFract="0.7827193"
                           z3="7.96428"
                           zFract="0.3520043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71185"
                           xFract="0.36991403"
                           y3="1.3899"
                           yFract="0.30989137"
                           z3="12.20217"
                           zFract="0.56518096"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07677"
                           xFract="0.93758401"
                           y3="2.13603"
                           yFract="0.47624813"
                           z3="12.98068"
                           zFract="0.59093175"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30697"
                           xFract="0.92154139"
                           y3="4.42192"
                           yFract="0.98590896"
                           z3="9.98303"
                           zFract="0.44222633"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76779"
                           xFract="0.44708464"
                           y3="4.27389"
                           yFract="0.95290427"
                           z3="8.62738"
                           zFract="0.38588205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05703"
                           xFract="0.13657001"
                           y3="0.61033"
                           yFract="0.13607886"
                           z3="5.3396"
                           zFract="0.24769056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35383"
                           xFract="0.13717034"
                           y3="2.8623"
                           yFract="0.6381769"
                           z3="5.55643"
                           zFract="0.25041104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67133"
                           xFract="0.64197575"
                           y3="0.61046"
                           yFract="0.13610784"
                           z3="5.49701"
                           zFract="0.24756857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94089"
                           xFract="0.63845929"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.7363"
                           zFract="0.25144391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23941"
                           xFract="0.28871874"
                           y3="1.29859"
                           yFract="0.28953294"
                           z3="7.49028"
                           zFract="0.344533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50541"
                           xFract="0.28810356"
                           y3="3.50789"
                           yFract="0.78211731"
                           z3="7.80093"
                           zFract="0.35183719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82069"
                           xFract="0.78650796"
                           y3="1.30982"
                           yFract="0.29203678"
                           z3="7.73545"
                           zFract="0.3486256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11784"
                           xFract="0.7929212"
                           y3="3.51006"
                           yFract="0.78260113"
                           z3="7.96263"
                           zFract="0.35191946"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70433"
                           xFract="0.36840578"
                           y3="1.39039"
                           yFract="0.31000062"
                           z3="12.20139"
                           zFract="0.56516506"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07723"
                           xFract="0.93773625"
                           y3="2.13546"
                           yFract="0.47612104"
                           z3="12.98443"
                           zFract="0.59110818"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30885"
                           xFract="0.92263009"
                           y3="4.41539"
                           yFract="0.98445304"
                           z3="9.98014"
                           zFract="0.44209555"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77027"
                           xFract="0.44779511"
                           y3="4.27181"
                           yFract="0.95244051"
                           z3="8.62421"
                           zFract="0.3857289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05634"
                           xFract="0.13634443"
                           y3="0.61116"
                           yFract="0.13626391"
                           z3="5.34013"
                           zFract="0.24771616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35364"
                           xFract="0.13712917"
                           y3="2.86234"
                           yFract="0.63818582"
                           z3="5.55547"
                           zFract="0.25036626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67166"
                           xFract="0.64196958"
                           y3="0.61109"
                           yFract="0.13624831"
                           z3="5.49683"
                           zFract="0.24755808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94057"
                           xFract="0.63831968"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.73547"
                           zFract="0.25140453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23947"
                           xFract="0.28873923"
                           y3="1.29851"
                           yFract="0.28951511"
                           z3="7.49035"
                           zFract="0.34453626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50531"
                           xFract="0.28807534"
                           y3="3.50797"
                           yFract="0.78213515"
                           z3="7.80089"
                           zFract="0.35183546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82048"
                           xFract="0.78636963"
                           y3="1.3107"
                           yFract="0.29223298"
                           z3="7.73598"
                           zFract="0.34864972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11867"
                           xFract="0.79309944"
                           y3="3.5099"
                           yFract="0.78256546"
                           z3="7.96213"
                           zFract="0.35189375"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70204"
                           xFract="0.3679464"
                           y3="1.39054"
                           yFract="0.31003407"
                           z3="12.20116"
                           zFract="0.56516057"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07737"
                           xFract="0.9377822"
                           y3="2.13529"
                           yFract="0.47608314"
                           z3="12.98556"
                           zFract="0.59116134"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30942"
                           xFract="0.92296019"
                           y3="4.41341"
                           yFract="0.98401158"
                           z3="9.97926"
                           zFract="0.44205572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77103"
                           xFract="0.44801201"
                           y3="4.27118"
                           yFract="0.95230005"
                           z3="8.62325"
                           zFract="0.3856825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0541"
                           xFract="0.13563261"
                           y3="0.61367"
                           yFract="0.13682354"
                           z3="5.3412"
                           zFract="0.24776888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35374"
                           xFract="0.13703855"
                           y3="2.86333"
                           yFract="0.63840655"
                           z3="5.55428"
                           zFract="0.25030821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67236"
                           xFract="0.64181059"
                           y3="0.61374"
                           yFract="0.13683915"
                           z3="5.49784"
                           zFract="0.24759925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9394"
                           xFract="0.63809015"
                           y3="2.85281"
                           yFract="0.63606102"
                           z3="5.73486"
                           zFract="0.25137909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24021"
                           xFract="0.28904333"
                           y3="1.29706"
                           yFract="0.28919182"
                           z3="7.48876"
                           zFract="0.34446158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5060"
                           xFract="0.28814432"
                           y3="3.50855"
                           yFract="0.78226447"
                           z3="7.79822"
                           zFract="0.35170661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82021"
                           xFract="0.78627078"
                           y3="1.31112"
                           yFract="0.29232663"
                           z3="7.73545"
                           zFract="0.34862481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12051"
                           xFract="0.79340407"
                           y3="3.51036"
                           yFract="0.78266802"
                           z3="7.9581"
                           zFract="0.35169766"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69897"
                           xFract="0.36738286"
                           y3="1.39027"
                           yFract="0.30997387"
                           z3="12.19872"
                           zFract="0.56505484"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0740"
                           xFract="0.93707848"
                           y3="2.13576"
                           yFract="0.47618793"
                           z3="12.98769"
                           zFract="0.59127071"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31064"
                           xFract="0.92380911"
                           y3="4.40789"
                           yFract="0.98278084"
                           z3="9.97892"
                           zFract="0.44204539"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77292"
                           xFract="0.44843515"
                           y3="4.27066"
                           yFract="0.95218411"
                           z3="8.62195"
                           zFract="0.38561662"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0486"
                           xFract="0.13388405"
                           y3="0.61984"
                           yFract="0.1381992"
                           z3="5.34385"
                           zFract="0.24789939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35399"
                           xFract="0.136817"
                           y3="2.86576"
                           yFract="0.63894834"
                           z3="5.55136"
                           zFract="0.25016575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67406"
                           xFract="0.64141624"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.50032"
                           zFract="0.2477004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93654"
                           xFract="0.63753057"
                           y3="2.85287"
                           yFract="0.6360744"
                           z3="5.73338"
                           zFract="0.25131747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24202"
                           xFract="0.28978864"
                           y3="1.2935"
                           yFract="0.28839808"
                           z3="7.48484"
                           zFract="0.34427748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5077"
                           xFract="0.28831639"
                           y3="3.50996"
                           yFract="0.78257884"
                           z3="7.79169"
                           zFract="0.35139146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81957"
                           xFract="0.78603155"
                           y3="1.31216"
                           yFract="0.2925585"
                           z3="7.73416"
                           zFract="0.3485641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12501"
                           xFract="0.79414633"
                           y3="3.51151"
                           yFract="0.78292443"
                           z3="7.94821"
                           zFract="0.35121645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69141"
                           xFract="0.36599238"
                           y3="1.38963"
                           yFract="0.30983118"
                           z3="12.19273"
                           zFract="0.56479529"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06573"
                           xFract="0.93535415"
                           y3="2.13689"
                           yFract="0.47643987"
                           z3="12.9929"
                           zFract="0.59153833"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31364"
                           xFract="0.92589399"
                           y3="4.39434"
                           yFract="0.97975974"
                           z3="9.97809"
                           zFract="0.44202023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77756"
                           xFract="0.44947325"
                           y3="4.26939"
                           yFract="0.95190095"
                           z3="8.61876"
                           zFract="0.38545495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04798"
                           xFract="0.13356205"
                           y3="0.62166"
                           yFract="0.13860499"
                           z3="5.34242"
                           zFract="0.24783072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35392"
                           xFract="0.13652248"
                           y3="2.86829"
                           yFract="0.63951243"
                           z3="5.55064"
                           zFract="0.25012778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67224"
                           xFract="0.6408889"
                           y3="0.62183"
                           yFract="0.13864289"
                           z3="5.50005"
                           zFract="0.24769029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93583"
                           xFract="0.63714008"
                           y3="2.85515"
                           yFract="0.63658274"
                           z3="5.73304"
                           zFract="0.25129968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24268"
                           xFract="0.28998843"
                           y3="1.29285"
                           yFract="0.28825316"
                           z3="7.48227"
                           zFract="0.34415548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51033"
                           xFract="0.28867935"
                           y3="3.51127"
                           yFract="0.78287092"
                           z3="7.78742"
                           zFract="0.35118036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82048"
                           xFract="0.78645737"
                           y3="1.30991"
                           yFract="0.29205685"
                           z3="7.73509"
                           zFract="0.34860908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12611"
                           xFract="0.79429569"
                           y3="3.51208"
                           yFract="0.78305151"
                           z3="7.94144"
                           zFract="0.35089312"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68301"
                           xFract="0.36427068"
                           y3="1.39051"
                           yFract="0.31002738"
                           z3="12.18864"
                           zFract="0.56462522"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06333"
                           xFract="0.93506452"
                           y3="2.13532"
                           yFract="0.47608983"
                           z3="12.99341"
                           zFract="0.59157193"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31543"
                           xFract="0.92702415"
                           y3="4.38728"
                           yFract="0.97818564"
                           z3="9.97688"
                           zFract="0.4419698"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78009"
                           xFract="0.45000679"
                           y3="4.26899"
                           yFract="0.95181177"
                           z3="8.61719"
                           zFract="0.38537429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04776"
                           xFract="0.13345066"
                           y3="0.62228"
                           yFract="0.13874322"
                           z3="5.34193"
                           zFract="0.24780721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3539"
                           xFract="0.13642199"
                           y3="2.86916"
                           yFract="0.63970641"
                           z3="5.55039"
                           zFract="0.25011459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67161"
                           xFract="0.64070713"
                           y3="0.62237"
                           yFract="0.13876329"
                           z3="5.49995"
                           zFract="0.24768649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93559"
                           xFract="0.63700705"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.73293"
                           zFract="0.25129388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24291"
                           xFract="0.29005733"
                           y3="1.29263"
                           yFract="0.28820411"
                           z3="7.4814"
                           zFract="0.34411417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51123"
                           xFract="0.28880337"
                           y3="3.51172"
                           yFract="0.78297125"
                           z3="7.78595"
                           zFract="0.3511077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82079"
                           xFract="0.78660282"
                           y3="1.30914"
                           yFract="0.29188517"
                           z3="7.73541"
                           zFract="0.34862456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12649"
                           xFract="0.79434694"
                           y3="3.51228"
                           yFract="0.7830961"
                           z3="7.93912"
                           zFract="0.3507823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68013"
                           xFract="0.36367946"
                           y3="1.39082"
                           yFract="0.3100965"
                           z3="12.18723"
                           zFract="0.56456653"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06251"
                           xFract="0.93496597"
                           y3="2.13478"
                           yFract="0.47596943"
                           z3="12.99358"
                           zFract="0.59158321"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31604"
                           xFract="0.92741085"
                           y3="4.38486"
                           yFract="0.97764608"
                           z3="9.97647"
                           zFract="0.44195275"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78095"
                           xFract="0.45018749"
                           y3="4.26886"
                           yFract="0.95178278"
                           z3="8.61665"
                           zFract="0.38534656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04844"
                           xFract="0.13348994"
                           y3="0.62311"
                           yFract="0.13892828"
                           z3="5.3391"
                           zFract="0.24767043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35377"
                           xFract="0.13614141"
                           y3="2.87146"
                           yFract="0.64021921"
                           z3="5.5498"
                           zFract="0.25008331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66922"
                           xFract="0.64022397"
                           y3="0.62256"
                           yFract="0.13880565"
                           z3="5.4981"
                           zFract="0.24760584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93559"
                           xFract="0.63675716"
                           y3="2.85818"
                           yFract="0.63725831"
                           z3="5.73263"
                           zFract="0.25127598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24333"
                           xFract="0.29003302"
                           y3="1.29358"
                           yFract="0.28841592"
                           z3="7.47975"
                           zFract="0.34403357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51398"
                           xFract="0.28926283"
                           y3="3.51237"
                           yFract="0.78311617"
                           z3="7.78301"
                           zFract="0.35096006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.78718281"
                           y3="1.30632"
                           yFract="0.29125642"
                           z3="7.73694"
                           zFract="0.34869742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12654"
                           xFract="0.79434884"
                           y3="3.51235"
                           yFract="0.78311171"
                           z3="7.93423"
                           zFract="0.35055148"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67634"
                           xFract="0.36307224"
                           y3="1.38969"
                           yFract="0.30984455"
                           z3="12.18184"
                           zFract="0.56432522"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.05624"
                           xFract="0.93376934"
                           y3="2.13464"
                           yFract="0.47593821"
                           z3="12.99387"
                           zFract="0.59161521"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31758"
                           xFract="0.92827833"
                           y3="4.37973"
                           yFract="0.9765023"
                           z3="9.97492"
                           zFract="0.4418838"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78296"
                           xFract="0.45058275"
                           y3="4.2688"
                           yFract="0.95176941"
                           z3="8.61526"
                           zFract="0.38527533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04896"
                           xFract="0.1335205"
                           y3="0.62374"
                           yFract="0.13906874"
                           z3="5.33695"
                           zFract="0.24756651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35367"
                           xFract="0.13592661"
                           y3="2.87322"
                           yFract="0.64061162"
                           z3="5.54935"
                           zFract="0.25005944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6674"
                           xFract="0.63985656"
                           y3="0.6227"
                           yFract="0.13883687"
                           z3="5.49669"
                           zFract="0.24754438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93558"
                           xFract="0.6365642"
                           y3="2.8599"
                           yFract="0.6376418"
                           z3="5.7324"
                           zFract="0.25126229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24366"
                           xFract="0.29001685"
                           y3="1.2943"
                           yFract="0.28857645"
                           z3="7.4785"
                           zFract="0.34397248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51608"
                           xFract="0.28961329"
                           y3="3.51287"
                           yFract="0.78322765"
                           z3="7.78076"
                           zFract="0.35084708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82322"
                           xFract="0.78762459"
                           y3="1.30417"
                           yFract="0.29077706"
                           z3="7.73812"
                           zFract="0.34875362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12658"
                           xFract="0.79435102"
                           y3="3.5124"
                           yFract="0.78312286"
                           z3="7.93049"
                           zFract="0.35037494"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67345"
                           xFract="0.36260904"
                           y3="1.38883"
                           yFract="0.30965281"
                           z3="12.17772"
                           zFract="0.56414074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.05146"
                           xFract="0.93285856"
                           y3="2.13452"
                           yFract="0.47591146"
                           z3="12.99409"
                           zFract="0.59163958"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31875"
                           xFract="0.928941"
                           y3="4.3758"
                           yFract="0.97562607"
                           z3="9.97373"
                           zFract="0.44183087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78449"
                           xFract="0.45088299"
                           y3="4.26876"
                           yFract="0.95176049"
                           z3="8.6142"
                           zFract="0.385221"/>
                  </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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04941"
                           xFract="0.1335131"
                           y3="0.62459"
                           yFract="0.13925826"
                           z3="5.33445"
                           zFract="0.24744591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35387"
                           xFract="0.13582978"
                           y3="2.87444"
                           yFract="0.64088363"
                           z3="5.5483"
                           zFract="0.25000732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66656"
                           xFract="0.63965196"
                           y3="0.62308"
                           yFract="0.13892159"
                           z3="5.49417"
                           zFract="0.24742735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93582"
                           xFract="0.63661393"
                           y3="2.85987"
                           yFract="0.63763511"
                           z3="5.73179"
                           zFract="0.25123288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24424"
                           xFract="0.28990686"
                           y3="1.2963"
                           yFract="0.28902237"
                           z3="7.47786"
                           zFract="0.34393729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51829"
                           xFract="0.29012163"
                           y3="3.51214"
                           yFract="0.78306489"
                           z3="7.77952"
                           zFract="0.35078345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82436"
                           xFract="0.78807155"
                           y3="1.30213"
                           yFract="0.29032222"
                           z3="7.73863"
                           zFract="0.34877779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1262"
                           xFract="0.79434974"
                           y3="3.51175"
                           yFract="0.78297794"
                           z3="7.9283"
                           zFract="0.35027386"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66722"
                           xFract="0.3614468"
                           y3="1.38845"
                           yFract="0.30956808"
                           z3="12.17292"
                           zFract="0.56393303"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04806"
                           xFract="0.93234118"
                           y3="2.13326"
                           yFract="0.47563053"
                           z3="12.99254"
                           zFract="0.59157841"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31988"
                           xFract="0.92955817"
                           y3="4.37221"
                           yFract="0.97482565"
                           z3="9.97173"
                           zFract="0.44173931"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78606"
                           xFract="0.45110988"
                           y3="4.26945"
                           yFract="0.95191433"
                           z3="8.61275"
                           zFract="0.38514695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.04962"
                           xFract="0.13350927"
                           y3="0.62499"
                           yFract="0.13934744"
                           z3="5.33329"
                           zFract="0.24738995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35397"
                           xFract="0.13578692"
                           y3="2.8750"
                           yFract="0.64100849"
                           z3="5.54782"
                           zFract="0.24998346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66617"
                           xFract="0.63955768"
                           y3="0.62325"
                           yFract="0.13895949"
                           z3="5.4930"
                           zFract="0.24737303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93592"
                           xFract="0.63663549"
                           y3="2.85985"
                           yFract="0.63763065"
                           z3="5.73151"
                           zFract="0.25121943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24451"
                           xFract="0.28985688"
                           y3="1.29722"
                           yFract="0.28922749"
                           z3="7.47756"
                           zFract="0.34392083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51932"
                           xFract="0.29035852"
                           y3="3.5118"
                           yFract="0.78298908"
                           z3="7.77895"
                           zFract="0.35075417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82489"
                           xFract="0.78827952"
                           y3="1.30118"
                           yFract="0.29011041"
                           z3="7.73887"
                           zFract="0.34878916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12603"
                           xFract="0.79435019"
                           y3="3.51145"
                           yFract="0.78291105"
                           z3="7.92729"
                           zFract="0.35022723"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66434"
                           xFract="0.36090889"
                           y3="1.38828"
                           yFract="0.30953018"
                           z3="12.1707"
                           zFract="0.56383695"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04648"
                           xFract="0.93210013"
                           y3="2.13268"
                           yFract="0.47550121"
                           z3="12.99182"
                           zFract="0.59154999"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32041"
                           xFract="0.92984611"
                           y3="4.37054"
                           yFract="0.9744533"
                           z3="9.9708"
                           zFract="0.44169672"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78678"
                           xFract="0.45121354"
                           y3="4.26977"
                           yFract="0.95198568"
                           z3="8.61207"
                           zFract="0.38511228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05005"
                           xFract="0.13350466"
                           y3="0.62578"
                           yFract="0.13952358"
                           z3="5.33098"
                           zFract="0.24727847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35416"
                           xFract="0.13569815"
                           y3="2.87613"
                           yFract="0.64126043"
                           z3="5.54686"
                           zFract="0.24993577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6654"
                           xFract="0.63936995"
                           y3="0.6236"
                           yFract="0.13903753"
                           z3="5.49066"
                           zFract="0.24726433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93614"
                           xFract="0.63668135"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.73095"
                           zFract="0.25119244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24504"
                           xFract="0.28975388"
                           y3="1.29907"
                           yFract="0.28963997"
                           z3="7.47697"
                           zFract="0.34388839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52137"
                           xFract="0.29082925"
                           y3="3.51113"
                           yFract="0.7828397"
                           z3="7.7778"
                           zFract="0.35069515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82595"
                           xFract="0.78869436"
                           y3="1.29929"
                           yFract="0.28968902"
                           z3="7.73936"
                           zFract="0.34881236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12567"
                           xFract="0.79434612"
                           y3="3.51086"
                           yFract="0.7827795"
                           z3="7.92526"
                           zFract="0.35013355"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65857"
                           xFract="0.35983225"
                           y3="1.38793"
                           yFract="0.30945214"
                           z3="12.16625"
                           zFract="0.56364437"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04333"
                           xFract="0.93162109"
                           y3="2.13151"
                           yFract="0.47524035"
                           z3="12.99039"
                           zFract="0.59149361"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32146"
                           xFract="0.93041895"
                           y3="4.36721"
                           yFract="0.97371085"
                           z3="9.96894"
                           zFract="0.44161155"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78824"
                           xFract="0.45142472"
                           y3="4.27041"
                           yFract="0.95212837"
                           z3="8.61072"
                           zFract="0.38504334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05014"
                           xFract="0.13344543"
                           y3="0.62647"
                           yFract="0.13967742"
                           z3="5.33022"
                           zFract="0.24724122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3548"
                           xFract="0.1357719"
                           y3="2.87658"
                           yFract="0.64136077"
                           z3="5.54539"
                           zFract="0.24986386"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66595"
                           xFract="0.63939854"
                           y3="0.6243"
                           yFract="0.1391936"
                           z3="5.48928"
                           zFract="0.24719651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93636"
                           xFract="0.63696378"
                           y3="2.85766"
                           yFract="0.63714237"
                           z3="5.73014"
                           zFract="0.25115722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24632"
                           xFract="0.28983363"
                           y3="1.30058"
                           yFract="0.28997663"
                           z3="7.47617"
                           zFract="0.34384446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52289"
                           xFract="0.2912786"
                           y3="3.50973"
                           yFract="0.78252756"
                           z3="7.77715"
                           zFract="0.35066246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82688"
                           xFract="0.78902964"
                           y3="1.29789"
                           yFract="0.28937687"
                           z3="7.73778"
                           zFract="0.34873752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12561"
                           xFract="0.79442004"
                           y3="3.51009"
                           yFract="0.78260782"
                           z3="7.92473"
                           zFract="0.35011002"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65284"
                           xFract="0.35891329"
                           y3="1.38623"
                           yFract="0.30907311"
                           z3="12.15956"
                           zFract="0.56334831"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.03722"
                           xFract="0.93048872"
                           y3="2.13107"
                           yFract="0.47514225"
                           z3="12.98836"
                           zFract="0.59141626"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32232"
                           xFract="0.93094727"
                           y3="4.36395"
                           yFract="0.972984"
                           z3="9.96689"
                           zFract="0.44151786"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78965"
                           xFract="0.45148185"
                           y3="4.27235"
                           yFract="0.95256091"
                           z3="8.60871"
                           zFract="0.38494126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05033"
                           xFract="0.13331224"
                           y3="0.6280"
                           yFract="0.14001855"
                           z3="5.32857"
                           zFract="0.24716032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35621"
                           xFract="0.13593676"
                           y3="2.87755"
                           yFract="0.64157704"
                           z3="5.54217"
                           zFract="0.24970635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66717"
                           xFract="0.63946336"
                           y3="0.62584"
                           yFract="0.13953696"
                           z3="5.48625"
                           zFract="0.24704756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93683"
                           xFract="0.63758108"
                           y3="2.85292"
                           yFract="0.63608555"
                           z3="5.72836"
                           zFract="0.25107985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24913"
                           xFract="0.29001149"
                           y3="1.30387"
                           yFract="0.29071017"
                           z3="7.47444"
                           zFract="0.34374929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52622"
                           xFract="0.29226112"
                           y3="3.50668"
                           yFract="0.78184753"
                           z3="7.77572"
                           zFract="0.35059052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82889"
                           xFract="0.78976031"
                           y3="1.29481"
                           yFract="0.28869016"
                           z3="7.73432"
                           zFract="0.34857372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12547"
                           xFract="0.79457845"
                           y3="3.50842"
                           yFract="0.78223548"
                           z3="7.92359"
                           zFract="0.35005946"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64029"
                           xFract="0.35690016"
                           y3="1.38251"
                           yFract="0.3082437"
                           z3="12.14492"
                           zFract="0.56270047"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02385"
                           xFract="0.92800942"
                           y3="2.13012"
                           yFract="0.47493044"
                           z3="12.98393"
                           zFract="0.59124755"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32423"
                           xFract="0.93211063"
                           y3="4.3568"
                           yFract="0.97138984"
                           z3="9.96241"
                           zFract="0.44131306"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79274"
                           xFract="0.45160611"
                           y3="4.27661"
                           yFract="0.95351072"
                           z3="8.60433"
                           zFract="0.38471872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05071"
                           xFract="0.13339792"
                           y3="0.62789"
                           yFract="0.13999402"
                           z3="5.32888"
                           zFract="0.24717403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35662"
                           xFract="0.13600714"
                           y3="2.87763"
                           yFract="0.64159487"
                           z3="5.54138"
                           zFract="0.24966778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66755"
                           xFract="0.63954349"
                           y3="0.62578"
                           yFract="0.13952358"
                           z3="5.4861"
                           zFract="0.24703949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93709"
                           xFract="0.63776462"
                           y3="2.85172"
                           yFract="0.63581799"
                           z3="5.72789"
                           zFract="0.25105895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24999"
                           xFract="0.29014333"
                           y3="1.30418"
                           yFract="0.29077929"
                           z3="7.47361"
                           zFract="0.34370715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52698"
                           xFract="0.29248136"
                           y3="3.50602"
                           yFract="0.78170038"
                           z3="7.77541"
                           zFract="0.35057481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82955"
                           xFract="0.78997342"
                           y3="1.29404"
                           yFract="0.28851848"
                           z3="7.73287"
                           zFract="0.34850474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12576"
                           xFract="0.7946856"
                           y3="3.50796"
                           yFract="0.78213292"
                           z3="7.92351"
                           zFract="0.35005562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63476"
                           xFract="0.35590879"
                           y3="1.38181"
                           yFract="0.30808763"
                           z3="12.14054"
                           zFract="0.56251108"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02075"
                           xFract="0.92749783"
                           y3="2.12933"
                           yFract="0.4747543"
                           z3="12.98178"
                           zFract="0.59115645"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32482"
                           xFract="0.93244681"
                           y3="4.3548"
                           yFract="0.97094392"
                           z3="9.96129"
                           zFract="0.44126189"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79336"
                           xFract="0.45154494"
                           y3="4.27824"
                           yFract="0.95387414"
                           z3="8.60288"
                           zFract="0.38464584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0518"
                           xFract="0.1336453"
                           y3="0.62756"
                           yFract="0.13992045"
                           z3="5.32978"
                           zFract="0.24721387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35783"
                           xFract="0.13621442"
                           y3="2.87787"
                           yFract="0.64164838"
                           z3="5.5391"
                           zFract="0.24955639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66867"
                           xFract="0.63977779"
                           y3="0.62562"
                           yFract="0.13948791"
                           z3="5.48569"
                           zFract="0.24701719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93786"
                           xFract="0.63830331"
                           y3="2.84821"
                           yFract="0.63503541"
                           z3="5.72653"
                           zFract="0.25099847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25248"
                           xFract="0.29052365"
                           y3="1.30509"
                           yFract="0.29098218"
                           z3="7.47119"
                           zFract="0.34358435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5292"
                           xFract="0.29312601"
                           y3="3.50408"
                           yFract="0.78126784"
                           z3="7.77448"
                           zFract="0.3505278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83148"
                           xFract="0.79059755"
                           y3="1.29178"
                           yFract="0.28801459"
                           z3="7.72866"
                           zFract="0.34830444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12661"
                           xFract="0.79499875"
                           y3="3.50662"
                           yFract="0.78183415"
                           z3="7.92327"
                           zFract="0.35004409"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61863"
                           xFract="0.35301585"
                           y3="1.37978"
                           yFract="0.30763502"
                           z3="12.12778"
                           zFract="0.56195939"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01172"
                           xFract="0.92600974"
                           y3="2.12701"
                           yFract="0.47423703"
                           z3="12.97551"
                           zFract="0.59089075"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32654"
                           xFract="0.93342683"
                           y3="4.34897"
                           yFract="0.96964407"
                           z3="9.95803"
                           zFract="0.44111296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79518"
                           xFract="0.45136926"
                           y3="4.28299"
                           yFract="0.9549332"
                           z3="8.59868"
                           zFract="0.38443463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05235"
                           xFract="0.13377051"
                           y3="0.62739"
                           yFract="0.13988254"
                           z3="5.33023"
                           zFract="0.24723378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35843"
                           xFract="0.13631709"
                           y3="2.87799"
                           yFract="0.64167514"
                           z3="5.53796"
                           zFract="0.24950071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66923"
                           xFract="0.63989494"
                           y3="0.62554"
                           yFract="0.13947007"
                           z3="5.48549"
                           zFract="0.24700628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93825"
                           xFract="0.63857418"
                           y3="2.84645"
                           yFract="0.634643"
                           z3="5.72585"
                           zFract="0.25096822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25372"
                           xFract="0.2907134"
                           y3="1.30554"
                           yFract="0.29108251"
                           z3="7.46999"
                           zFract="0.34352344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53031"
                           xFract="0.29344722"
                           y3="3.50312"
                           yFract="0.7810538"
                           z3="7.77402"
                           zFract="0.35050451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83245"
                           xFract="0.79090946"
                           y3="1.29066"
                           yFract="0.28776488"
                           z3="7.72655"
                           zFract="0.34820403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12703"
                           xFract="0.79515436"
                           y3="3.50595"
                           yFract="0.78168477"
                           z3="7.92315"
                           zFract="0.35003834"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61058"
                           xFract="0.35157172"
                           y3="1.37877"
                           yFract="0.30740984"
                           z3="12.1214"
                           zFract="0.56168349"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0072"
                           xFract="0.92526472"
                           y3="2.12585"
                           yFract="0.4739784"
                           z3="12.97237"
                           zFract="0.59075768"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3274"
                           xFract="0.93391629"
                           y3="4.34606"
                           yFract="0.96899526"
                           z3="9.9564"
                           zFract="0.44103848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79609"
                           xFract="0.45128197"
                           y3="4.28536"
                           yFract="0.95546162"
                           z3="8.59659"
                           zFract="0.3843295"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05356"
                           xFract="0.13413438"
                           y3="0.62622"
                           yFract="0.13962168"
                           z3="5.33109"
                           zFract="0.24727279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35892"
                           xFract="0.13642626"
                           y3="2.87786"
                           yFract="0.64164615"
                           z3="5.53741"
                           zFract="0.24947358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66951"
                           xFract="0.64007124"
                           y3="0.62444"
                           yFract="0.13922481"
                           z3="5.48593"
                           zFract="0.24702805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9389"
                           xFract="0.63875093"
                           y3="2.84599"
                           yFract="0.63454044"
                           z3="5.72539"
                           zFract="0.25094542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25465"
                           xFract="0.29092207"
                           y3="1.30528"
                           yFract="0.29102454"
                           z3="7.4685"
                           zFract="0.34345093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53117"
                           xFract="0.29365014"
                           y3="3.50279"
                           yFract="0.78098022"
                           z3="7.77365"
                           zFract="0.35048513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83348"
                           xFract="0.79120966"
                           y3="1.28975"
                           yFract="0.28756198"
                           z3="7.72476"
                           zFract="0.34811818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12781"
                           xFract="0.79536402"
                           y3="3.50542"
                           yFract="0.7815666"
                           z3="7.92313"
                           zFract="0.35003603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.60371"
                           xFract="0.3504579"
                           y3="1.37684"
                           yFract="0.30697952"
                           z3="12.11422"
                           zFract="0.561368"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00097"
                           xFract="0.92412359"
                           y3="2.12528"
                           yFract="0.47385131"
                           z3="12.96937"
                           zFract="0.59063516"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32825"
                           xFract="0.93437049"
                           y3="4.34345"
                           yFract="0.96841333"
                           z3="9.95518"
                           zFract="0.44098287"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79654"
                           xFract="0.4511213"
                           y3="4.28759"
                           yFract="0.95595881"
                           z3="8.59471"
                           zFract="0.38423583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05543"
                           xFract="0.13469804"
                           y3="0.6244"
                           yFract="0.1392159"
                           z3="5.33242"
                           zFract="0.24733315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35967"
                           xFract="0.13659347"
                           y3="2.87766"
                           yFract="0.64160156"
                           z3="5.53657"
                           zFract="0.24943214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66993"
                           xFract="0.64034124"
                           y3="0.62274"
                           yFract="0.13884578"
                           z3="5.48661"
                           zFract="0.24706174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93992"
                           xFract="0.63902698"
                           y3="2.84528"
                           yFract="0.63438213"
                           z3="5.72467"
                           zFract="0.25090972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25607"
                           xFract="0.29124102"
                           y3="1.30488"
                           yFract="0.29093536"
                           z3="7.4662"
                           zFract="0.34333906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5325"
                           xFract="0.29396391"
                           y3="3.50228"
                           yFract="0.78086651"
                           z3="7.77308"
                           zFract="0.35045527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83508"
                           xFract="0.79167447"
                           y3="1.28835"
                           yFract="0.28724984"
                           z3="7.7220"
                           zFract="0.34798577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12901"
                           xFract="0.79568598"
                           y3="3.50461"
                           yFract="0.78138601"
                           z3="7.9231"
                           zFract="0.3500325"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.59311"
                           xFract="0.34873958"
                           y3="1.37386"
                           yFract="0.3063151"
                           z3="12.10314"
                           zFract="0.56088115"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99136"
                           xFract="0.92236232"
                           y3="2.12441"
                           yFract="0.47365734"
                           z3="12.96473"
                           zFract="0.59044557"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32958"
                           xFract="0.93507631"
                           y3="4.33941"
                           yFract="0.96751257"
                           z3="9.95331"
                           zFract="0.44089761"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79723"
                           xFract="0.45087153"
                           y3="4.29104"
                           yFract="0.95672803"
                           z3="8.59182"
                           zFract="0.38409182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05917"
                           xFract="0.13582425"
                           y3="0.62077"
                           yFract="0.13840655"
                           z3="5.33508"
                           zFract="0.24745383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36116"
                           xFract="0.13692484"
                           y3="2.87727"
                           yFract="0.64151461"
                           z3="5.53489"
                           zFract="0.24934928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67078"
                           xFract="0.64088318"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.48797"
                           zFract="0.24712909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94195"
                           xFract="0.63957604"
                           y3="2.84387"
                           yFract="0.63406776"
                           z3="5.72325"
                           zFract="0.25083926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25893"
                           xFract="0.2918828"
                           y3="1.30408"
                           yFract="0.29075699"
                           z3="7.46162"
                           zFract="0.3431162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53514"
                           xFract="0.29458647"
                           y3="3.50127"
                           yFract="0.78064132"
                           z3="7.77194"
                           zFract="0.35039559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83829"
                           xFract="0.79260492"
                           y3="1.28556"
                           yFract="0.28662778"
                           z3="7.71647"
                           zFract="0.34772043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13142"
                           xFract="0.79633182"
                           y3="3.50299"
                           yFract="0.78102481"
                           z3="7.92305"
                           zFract="0.3500259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57191"
                           xFract="0.34530293"
                           y3="1.3679"
                           yFract="0.30498627"
                           z3="12.08098"
                           zFract="0.55990744"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97213"
                           xFract="0.91884007"
                           y3="2.12265"
                           yFract="0.47326493"
                           z3="12.95545"
                           zFract="0.59006645"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33222"
                           xFract="0.93648186"
                           y3="4.33135"
                           yFract="0.96571552"
                           z3="9.94956"
                           zFract="0.44072664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79861"
                           xFract="0.450372"
                           y3="4.29794"
                           yFract="0.95826645"
                           z3="8.58605"
                           zFract="0.38380426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06086"
                           xFract="0.13639864"
                           y3="0.61854"
                           yFract="0.13790935"
                           z3="5.3342"
                           zFract="0.24741119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36173"
                           xFract="0.13715276"
                           y3="2.87621"
                           yFract="0.64127827"
                           z3="5.53544"
                           zFract="0.24937534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6715"
                           xFract="0.64126339"
                           y3="0.61717"
                           yFract="0.1376039"
                           z3="5.48793"
                           zFract="0.24712875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94311"
                           xFract="0.63966702"
                           y3="2.84507"
                           yFract="0.63433531"
                           z3="5.72335"
                           zFract="0.25083862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25962"
                           xFract="0.29197621"
                           y3="1.30444"
                           yFract="0.29083726"
                           z3="7.46028"
                           zFract="0.34305043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53611"
                           xFract="0.29478288"
                           y3="3.50119"
                           yFract="0.78062348"
                           z3="7.7716"
                           zFract="0.3503769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83923"
                           xFract="0.79279776"
                           y3="1.28546"
                           yFract="0.28660549"
                           z3="7.71666"
                           zFract="0.34772684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13227"
                           xFract="0.79654169"
                           y3="3.50258"
                           yFract="0.7809334"
                           z3="7.92326"
                           zFract="0.35003403"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56257"
                           xFract="0.34371714"
                           y3="1.36592"
                           yFract="0.30454481"
                           z3="12.07281"
                           zFract="0.55955248"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96579"
                           xFract="0.91777429"
                           y3="2.12121"
                           yFract="0.47294387"
                           z3="12.95041"
                           zFract="0.58984951"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3328"
                           xFract="0.93681611"
                           y3="4.32935"
                           yFract="0.9652696"
                           z3="9.94963"
                           zFract="0.44073161"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79873"
                           xFract="0.45034966"
                           y3="4.29835"
                           yFract="0.95835786"
                           z3="8.58547"
                           zFract="0.38377588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06526"
                           xFract="0.13789234"
                           y3="0.61275"
                           yFract="0.13661842"
                           z3="5.3319"
                           zFract="0.24729972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3632"
                           xFract="0.13774349"
                           y3="2.87345"
                           yFract="0.6406629"
                           z3="5.53686"
                           zFract="0.24944266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67339"
                           xFract="0.64225628"
                           y3="0.61152"
                           yFract="0.13634418"
                           z3="5.48782"
                           zFract="0.24712755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94614"
                           xFract="0.6399063"
                           y3="2.84819"
                           yFract="0.63503095"
                           z3="5.72362"
                           zFract="0.2508374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26142"
                           xFract="0.29222314"
                           y3="1.30535"
                           yFract="0.29104015"
                           z3="7.45682"
                           zFract="0.34288058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53861"
                           xFract="0.29528619"
                           y3="3.50101"
                           yFract="0.78058335"
                           z3="7.77073"
                           zFract="0.35032896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84169"
                           xFract="0.79330334"
                           y3="1.28519"
                           yFract="0.28654529"
                           z3="7.71716"
                           zFract="0.34774377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13447"
                           xFract="0.79708696"
                           y3="3.5015"
                           yFract="0.7806926"
                           z3="7.9238"
                           zFract="0.35005495"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53831"
                           xFract="0.33960006"
                           y3="1.36076"
                           yFract="0.30339434"
                           z3="12.05157"
                           zFract="0.55862965"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94931"
                           xFract="0.91500138"
                           y3="2.11749"
                           yFract="0.47211446"
                           z3="12.9373"
                           zFract="0.58928515"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3343"
                           xFract="0.93768252"
                           y3="4.32416"
                           yFract="0.96411244"
                           z3="9.94982"
                           zFract="0.4407449"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79904"
                           xFract="0.45029076"
                           y3="4.29942"
                           yFract="0.95859643"
                           z3="8.58396"
                           zFract="0.38370201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06585"
                           xFract="0.13816411"
                           y3="0.61133"
                           yFract="0.13630182"
                           z3="5.32964"
                           zFract="0.24719383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36439"
                           xFract="0.13820234"
                           y3="2.87139"
                           yFract="0.64020361"
                           z3="5.53744"
                           zFract="0.24947001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67582"
                           xFract="0.64285379"
                           y3="0.61037"
                           yFract="0.13608777"
                           z3="5.48726"
                           zFract="0.24709605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94768"
                           xFract="0.64021735"
                           y3="2.84807"
                           yFract="0.63500419"
                           z3="5.72433"
                           zFract="0.25086663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26214"
                           xFract="0.29236011"
                           y3="1.30537"
                           yFract="0.29104461"
                           z3="7.45653"
                           zFract="0.34286479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53947"
                           xFract="0.29543136"
                           y3="3.5012"
                           yFract="0.78062571"
                           z3="7.7707"
                           zFract="0.35032475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84249"
                           xFract="0.79340025"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.71893"
                           zFract="0.34782405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13508"
                           xFract="0.79717379"
                           y3="3.50178"
                           yFract="0.78075503"
                           z3="7.92484"
                           zFract="0.35010175"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52928"
                           xFract="0.33835186"
                           y3="1.35628"
                           yFract="0.30239548"
                           z3="12.04096"
                           zFract="0.55816293"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93862"
                           xFract="0.91303243"
                           y3="2.11661"
                           yFract="0.47191825"
                           z3="12.93092"
                           zFract="0.58901665"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33437"
                           xFract="0.93780712"
                           y3="4.32316"
                           yFract="0.96388948"
                           z3="9.95101"
                           zFract="0.44080248"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79938"
                           xFract="0.45051642"
                           y3="4.29798"
                           yFract="0.95827536"
                           z3="8.58472"
                           zFract="0.38373926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06658"
                           xFract="0.13849738"
                           y3="0.6096"
                           yFract="0.1359161"
                           z3="5.32687"
                           zFract="0.24706401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36585"
                           xFract="0.13876448"
                           y3="2.86887"
                           yFract="0.63964175"
                           z3="5.53815"
                           zFract="0.24950349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6788"
                           xFract="0.6435854"
                           y3="0.60897"
                           yFract="0.13577563"
                           z3="5.48657"
                           zFract="0.24705726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94957"
                           xFract="0.6405994"
                           y3="2.84792"
                           yFract="0.63497075"
                           z3="5.72519"
                           zFract="0.25090198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26302"
                           xFract="0.29252691"
                           y3="1.3054"
                           yFract="0.2910513"
                           z3="7.45617"
                           zFract="0.34284523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54051"
                           xFract="0.29560687"
                           y3="3.50143"
                           yFract="0.78067699"
                           z3="7.77066"
                           zFract="0.35031948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84346"
                           xFract="0.79351559"
                           y3="1.28636"
                           yFract="0.28680615"
                           z3="7.72108"
                           zFract="0.34792153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13583"
                           xFract="0.79727992"
                           y3="3.50213"
                           yFract="0.78083307"
                           z3="7.92612"
                           zFract="0.35015936"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51824"
                           xFract="0.33682502"
                           y3="1.35081"
                           yFract="0.30117589"
                           z3="12.02797"
                           zFract="0.55759145"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.92553"
                           xFract="0.91062059"
                           y3="2.11554"
                           yFract="0.47167969"
                           z3="12.92311"
                           zFract="0.58868797"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33445"
                           xFract="0.93795808"
                           y3="4.32194"
                           yFract="0.96361747"
                           z3="9.95247"
                           zFract="0.44087312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79979"
                           xFract="0.45079004"
                           y3="4.29623"
                           yFract="0.95788518"
                           z3="8.58564"
                           zFract="0.38378438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06802"
                           xFract="0.13915894"
                           y3="0.60615"
                           yFract="0.13514689"
                           z3="5.32132"
                           zFract="0.24680394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36878"
                           xFract="0.1398918"
                           y3="2.86382"
                           yFract="0.6385158"
                           z3="5.53956"
                           zFract="0.24956995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68475"
                           xFract="0.6450489"
                           y3="0.60615"
                           yFract="0.13514689"
                           z3="5.48518"
                           zFract="0.24697926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95333"
                           xFract="0.64135964"
                           y3="2.84762"
                           yFract="0.63490386"
                           z3="5.72692"
                           zFract="0.2509732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26478"
                           xFract="0.29285939"
                           y3="1.30547"
                           yFract="0.29106691"
                           z3="7.45544"
                           zFract="0.34280561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54261"
                           xFract="0.29596067"
                           y3="3.5019"
                           yFract="0.78078179"
                           z3="7.77059"
                           zFract="0.35030933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84541"
                           xFract="0.79375042"
                           y3="1.28764"
                           yFract="0.28709154"
                           z3="7.72539"
                           zFract="0.34811698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13731"
                           xFract="0.79748941"
                           y3="3.50282"
                           yFract="0.78098691"
                           z3="7.92867"
                           zFract="0.35027417"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.49615"
                           xFract="0.33377162"
                           y3="1.33985"
                           yFract="0.29873225"
                           z3="12.0020"
                           zFract="0.55644902"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.89935"
                           xFract="0.90579802"
                           y3="2.11339"
                           yFract="0.47120032"
                           z3="12.9075"
                           zFract="0.5880311"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33462"
                           xFract="0.93826305"
                           y3="4.31949"
                           yFract="0.96307122"
                           z3="9.95538"
                           zFract="0.44101393"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80061"
                           xFract="0.45133951"
                           y3="4.29271"
                           yFract="0.95710037"
                           z3="8.58749"
                           zFract="0.38387512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06707"
                           xFract="0.13872316"
                           y3="0.60842"
                           yFract="0.135653"
                           z3="5.32497"
                           zFract="0.24697498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36686"
                           xFract="0.13915188"
                           y3="2.86714"
                           yFract="0.63925603"
                           z3="5.53863"
                           zFract="0.24952609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68083"
                           xFract="0.64408559"
                           y3="0.6080"
                           yFract="0.13555936"
                           z3="5.48609"
                           zFract="0.24703039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.64085908"
                           y3="2.84781"
                           yFract="0.63494622"
                           z3="5.72579"
                           zFract="0.25092676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26362"
                           xFract="0.29264069"
                           y3="1.30542"
                           yFract="0.29105576"
                           z3="7.45592"
                           zFract="0.34283168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54123"
                           xFract="0.2957283"
                           y3="3.50159"
                           yFract="0.78071267"
                           z3="7.77064"
                           zFract="0.35031619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84413"
                           xFract="0.79359736"
                           y3="1.28679"
                           yFract="0.28690202"
                           z3="7.72255"
                           zFract="0.34798819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13634"
                           xFract="0.79735297"
                           y3="3.50236"
                           yFract="0.78088435"
                           z3="7.92699"
                           zFract="0.35019852"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51068"
                           xFract="0.33577993"
                           y3="1.34706"
                           yFract="0.30033979"
                           z3="12.01909"
                           zFract="0.55720083"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91657"
                           xFract="0.90897055"
                           y3="2.1148"
                           yFract="0.4715147"
                           z3="12.91777"
                           zFract="0.58846328"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33451"
                           xFract="0.93806297"
                           y3="4.3211"
                           yFract="0.96343019"
                           z3="9.95346"
                           zFract="0.44092103"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80007"
                           xFract="0.45097856"
                           y3="4.29502"
                           yFract="0.9576154"
                           z3="8.58628"
                           zFract="0.38381577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0672"
                           xFract="0.13879161"
                           y3="0.60803"
                           yFract="0.13556605"
                           z3="5.32408"
                           zFract="0.2469333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36752"
                           xFract="0.13939165"
                           y3="2.86613"
                           yFract="0.63903084"
                           z3="5.53882"
                           zFract="0.24953483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68211"
                           xFract="0.64436081"
                           y3="0.60775"
                           yFract="0.13550362"
                           z3="5.48593"
                           zFract="0.24701957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95159"
                           xFract="0.64104657"
                           y3="2.84741"
                           yFract="0.63485704"
                           z3="5.7262"
                           zFract="0.25094462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26397"
                           xFract="0.29273945"
                           y3="1.30514"
                           yFract="0.29099333"
                           z3="7.45602"
                           zFract="0.34283585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54152"
                           xFract="0.2957666"
                           y3="3.50175"
                           yFract="0.78074834"
                           z3="7.77066"
                           zFract="0.35031603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84448"
                           xFract="0.79363726"
                           y3="1.28704"
                           yFract="0.28695776"
                           z3="7.72352"
                           zFract="0.3480325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13668"
                           xFract="0.79738983"
                           y3="3.50262"
                           yFract="0.78094232"
                           z3="7.92758"
                           zFract="0.35022492"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50507"
                           xFract="0.33491193"
                           y3="1.34511"
                           yFract="0.29990502"
                           z3="12.01415"
                           zFract="0.55698736"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91228"
                           xFract="0.90824556"
                           y3="2.11386"
                           yFract="0.47130512"
                           z3="12.91411"
                           zFract="0.58830466"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33444"
                           xFract="0.93807276"
                           y3="4.32089"
                           yFract="0.96338337"
                           z3="9.95413"
                           zFract="0.44095318"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80025"
                           xFract="0.45110776"
                           y3="4.29417"
                           yFract="0.95742589"
                           z3="8.58686"
                           zFract="0.38384402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06758"
                           xFract="0.13899502"
                           y3="0.60686"
                           yFract="0.13530519"
                           z3="5.32143"
                           zFract="0.24680921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36952"
                           xFract="0.14011371"
                           y3="2.86311"
                           yFract="0.6383575"
                           z3="5.5394"
                           zFract="0.24956145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68592"
                           xFract="0.64518292"
                           y3="0.60698"
                           yFract="0.13533194"
                           z3="5.48545"
                           zFract="0.24698723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95381"
                           xFract="0.64161236"
                           y3="2.84618"
                           yFract="0.6345828"
                           z3="5.72744"
                           zFract="0.25099874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26499"
                           xFract="0.29303327"
                           y3="1.30427"
                           yFract="0.29079935"
                           z3="7.45632"
                           zFract="0.3428485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54239"
                           xFract="0.29588148"
                           y3="3.50223"
                           yFract="0.78085536"
                           z3="7.77075"
                           zFract="0.35031696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84554"
                           xFract="0.79375778"
                           y3="1.2878"
                           yFract="0.28712721"
                           z3="7.72644"
                           zFract="0.34816585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13772"
                           xFract="0.79750648"
                           y3="3.50338"
                           yFract="0.78111177"
                           z3="7.92935"
                           zFract="0.35030411"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.48823"
                           xFract="0.33230709"
                           y3="1.33925"
                           yFract="0.29859848"
                           z3="11.99934"
                           zFract="0.55634745"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.89939"
                           xFract="0.90606786"
                           y3="2.11103"
                           yFract="0.47067414"
                           z3="12.90312"
                           zFract="0.58782841"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33423"
                           xFract="0.93810102"
                           y3="4.32027"
                           yFract="0.96324513"
                           z3="9.95612"
                           zFract="0.44104864"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8008"
                           xFract="0.4514973"
                           y3="4.29162"
                           yFract="0.95685734"
                           z3="8.58861"
                           zFract="0.3839292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06833"
                           xFract="0.13940101"
                           y3="0.60451"
                           yFract="0.13478123"
                           z3="5.31612"
                           zFract="0.2465606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37353"
                           xFract="0.14156089"
                           y3="2.85706"
                           yFract="0.6370086"
                           z3="5.54056"
                           zFract="0.24961468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69354"
                           xFract="0.64682601"
                           y3="0.60545"
                           yFract="0.13499081"
                           z3="5.48447"
                           zFract="0.24692159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95824"
                           xFract="0.64274092"
                           y3="2.84373"
                           yFract="0.63403655"
                           z3="5.72993"
                           zFract="0.25110745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26703"
                           xFract="0.29362091"
                           y3="1.30253"
                           yFract="0.2904114"
                           z3="7.45692"
                           zFract="0.34287381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54413"
                           xFract="0.29611237"
                           y3="3.50318"
                           yFract="0.78106717"
                           z3="7.77091"
                           zFract="0.3503179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84767"
                           xFract="0.79400298"
                           y3="1.2893"
                           yFract="0.28746165"
                           z3="7.73227"
                           zFract="0.34843208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13981"
                           xFract="0.79774173"
                           y3="3.5049"
                           yFract="0.78145066"
                           z3="7.93287"
                           zFract="0.35046151"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.45456"
                           xFract="0.32709935"
                           y3="1.32753"
                           yFract="0.29598539"
                           z3="11.96972"
                           zFract="0.55506761"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87362"
                           xFract="0.90171549"
                           y3="2.10536"
                           yFract="0.46940996"
                           z3="12.88115"
                           zFract="0.58687636"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33382"
                           xFract="0.93816058"
                           y3="4.31902"
                           yFract="0.96296643"
                           z3="9.9601"
                           zFract="0.44123957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80189"
                           xFract="0.45227445"
                           y3="4.28652"
                           yFract="0.95572025"
                           z3="8.59211"
                           zFract="0.3840996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06862"
                           xFract="0.13939155"
                           y3="0.6051"
                           yFract="0.13491278"
                           z3="5.31826"
                           zFract="0.24665968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37355"
                           xFract="0.14150589"
                           y3="2.85759"
                           yFract="0.63712677"
                           z3="5.54029"
                           zFract="0.24960101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69287"
                           xFract="0.64664317"
                           y3="0.60593"
                           yFract="0.13509783"
                           z3="5.48555"
                           zFract="0.24697365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95826"
                           xFract="0.64281253"
                           y3="2.84312"
                           yFract="0.63390054"
                           z3="5.73018"
                           zFract="0.2511202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26698"
                           xFract="0.29375451"
                           y3="1.30124"
                           yFract="0.29012379"
                           z3="7.45751"
                           zFract="0.34290393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54357"
                           xFract="0.29600299"
                           y3="3.50319"
                           yFract="0.7810694"
                           z3="7.77083"
                           zFract="0.35031572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84779"
                           xFract="0.79405061"
                           y3="1.28908"
                           yFract="0.2874126"
                           z3="7.73215"
                           zFract="0.34842644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14049"
                           xFract="0.79787985"
                           y3="3.50484"
                           yFract="0.78143729"
                           z3="7.93286"
                           zFract="0.35045917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.45154"
                           xFract="0.32654215"
                           y3="1.32729"
                           yFract="0.29593188"
                           z3="11.9690"
                           zFract="0.55504278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87408"
                           xFract="0.90190993"
                           y3="2.10441"
                           yFract="0.46919815"
                           z3="12.87925"
                           zFract="0.58678704"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33365"
                           xFract="0.93802776"
                           y3="4.31992"
                           yFract="0.96316709"
                           z3="9.95996"
                           zFract="0.44123196"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80178"
                           xFract="0.45224429"
                           y3="4.2866"
                           yFract="0.95573809"
                           z3="8.59273"
                           zFract="0.38412901"/>
                  </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"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06917"
                           xFract="0.13937349"
                           y3="0.60622"
                           yFract="0.13516249"
                           z3="5.32235"
                           zFract="0.24684907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37361"
                           xFract="0.14140421"
                           y3="2.85861"
                           yFract="0.63735418"
                           z3="5.53975"
                           zFract="0.24957367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69158"
                           xFract="0.6462916"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.4876"
                           zFract="0.24707249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95831"
                           xFract="0.64295214"
                           y3="2.84195"
                           yFract="0.63363968"
                           z3="5.73065"
                           zFract="0.25114417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26686"
                           xFract="0.29400341"
                           y3="1.29879"
                           yFract="0.28957754"
                           z3="7.45863"
                           zFract="0.34296118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5425"
                           xFract="0.29579391"
                           y3="3.50321"
                           yFract="0.78107386"
                           z3="7.77067"
                           zFract="0.35031123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84801"
                           xFract="0.79413868"
                           y3="1.28867"
                           yFract="0.28732119"
                           z3="7.73191"
                           zFract="0.34841518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14178"
                           xFract="0.79814369"
                           y3="3.50471"
                           yFract="0.7814083"
                           z3="7.93284"
                           zFract="0.35045472"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44579"
                           xFract="0.32548049"
                           y3="1.32684"
                           yFract="0.29583155"
                           z3="11.96764"
                           zFract="0.554996"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87496"
                           xFract="0.90228108"
                           y3="2.1026"
                           yFract="0.46879459"
                           z3="12.87562"
                           zFract="0.58661637"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33332"
                           xFract="0.93777516"
                           y3="4.32162"
                           yFract="0.96354613"
                           z3="9.95968"
                           zFract="0.44121687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80156"
                           xFract="0.45218288"
                           y3="4.28677"
                           yFract="0.95577599"
                           z3="8.59389"
                           zFract="0.38418406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06958"
                           xFract="0.13935169"
                           y3="0.60713"
                           yFract="0.13536539"
                           z3="5.32549"
                           zFract="0.24699441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37351"
                           xFract="0.14126271"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.53945"
                           zFract="0.24955798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69039"
                           xFract="0.64598268"
                           y3="0.60756"
                           yFract="0.13546126"
                           z3="5.48902"
                           zFract="0.24714169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95815"
                           xFract="0.64299451"
                           y3="2.84129"
                           yFract="0.63349253"
                           z3="5.73095"
                           zFract="0.25115988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26675"
                           xFract="0.29415318"
                           y3="1.29725"
                           yFract="0.28923418"
                           z3="7.4597"
                           zFract="0.34301451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54178"
                           xFract="0.29568137"
                           y3="3.50297"
                           yFract="0.78102035"
                           z3="7.77064"
                           zFract="0.3503123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84806"
                           xFract="0.79417056"
                           y3="1.28847"
                           yFract="0.28727659"
                           z3="7.73164"
                           zFract="0.34840264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14255"
                           xFract="0.79832476"
                           y3="3.50442"
                           yFract="0.78134364"
                           z3="7.93276"
                           zFract="0.35044922"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44505"
                           xFract="0.32552845"
                           y3="1.32512"
                           yFract="0.29544806"
                           z3="11.96618"
                           zFract="0.55493217"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87301"
                           xFract="0.90190409"
                           y3="2.1026"
                           yFract="0.46879459"
                           z3="12.87421"
                           zFract="0.58655551"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33304"
                           xFract="0.93753888"
                           y3="4.32326"
                           yFract="0.96391178"
                           z3="9.95946"
                           zFract="0.44120456"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80136"
                           xFract="0.45214866"
                           y3="4.28673"
                           yFract="0.95576707"
                           z3="8.59481"
                           zFract="0.38422808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07073"
                           xFract="0.13929303"
                           y3="0.60966"
                           yFract="0.13592947"
                           z3="5.33423"
                           zFract="0.24739896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37326"
                           xFract="0.14087452"
                           y3="2.86277"
                           yFract="0.6382817"
                           z3="5.53861"
                           zFract="0.24951398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68705"
                           xFract="0.64511817"
                           y3="0.60953"
                           yFract="0.13590049"
                           z3="5.49298"
                           zFract="0.24733475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9577"
                           xFract="0.64311297"
                           y3="2.83944"
                           yFract="0.63308005"
                           z3="5.73177"
                           zFract="0.25120293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26644"
                           xFract="0.29456971"
                           y3="1.29296"
                           yFract="0.28827768"
                           z3="7.46271"
                           zFract="0.34316449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5398"
                           xFract="0.29537632"
                           y3="3.50227"
                           yFract="0.78086428"
                           z3="7.77053"
                           zFract="0.35031399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8482"
                           xFract="0.7942576"
                           y3="1.28793"
                           yFract="0.2871562"
                           z3="7.7309"
                           zFract="0.34836824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14468"
                           xFract="0.79882651"
                           y3="3.50361"
                           yFract="0.78116305"
                           z3="7.93254"
                           zFract="0.35043405"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44298"
                           xFract="0.32565914"
                           y3="1.32034"
                           yFract="0.29438231"
                           z3="11.96209"
                           zFract="0.55475328"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86756"
                           xFract="0.90085045"
                           y3="2.1026"
                           yFract="0.46879459"
                           z3="12.87027"
                           zFract="0.58638547"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33227"
                           xFract="0.9368858"
                           y3="4.3278"
                           yFract="0.96492402"
                           z3="9.95885"
                           zFract="0.44117044"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80083"
                           xFract="0.45205841"
                           y3="4.28662"
                           yFract="0.95574254"
                           z3="8.59739"
                           zFract="0.38435144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.07054"
                           xFract="0.13921076"
                           y3="0.61007"
                           yFract="0.13602089"
                           z3="5.33495"
                           zFract="0.24743277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37305"
                           xFract="0.14072397"
                           y3="2.86376"
                           yFract="0.63850243"
                           z3="5.53903"
                           zFract="0.24953274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68641"
                           xFract="0.64496001"
                           y3="0.60984"
                           yFract="0.13596961"
                           z3="5.49303"
                           zFract="0.24733843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9573"
                           xFract="0.64299566"
                           y3="2.8398"
                           yFract="0.63316032"
                           z3="5.73174"
                           zFract="0.25120207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26646"
                           xFract="0.29453248"
                           y3="1.29333"
                           yFract="0.28836018"
                           z3="7.46414"
                           zFract="0.34323124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53995"
                           xFract="0.29549972"
                           y3="3.50142"
                           yFract="0.78067476"
                           z3="7.77098"
                           zFract="0.3503362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84782"
                           xFract="0.79413749"
                           y3="1.28835"
                           yFract="0.28724984"
                           z3="7.73117"
                           zFract="0.34838137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14426"
                           xFract="0.79881306"
                           y3="3.5030"
                           yFract="0.78102704"
                           z3="7.93268"
                           zFract="0.35044288"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44188"
                           xFract="0.32560752"
                           y3="1.31889"
                           yFract="0.29405902"
                           z3="11.96126"
                           zFract="0.55471974"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86666"
                           xFract="0.90071977"
                           y3="2.10221"
                           yFract="0.46870764"
                           z3="12.86868"
                           zFract="0.58631375"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33209"
                           xFract="0.9366422"
                           y3="4.32968"
                           yFract="0.96534318"
                           z3="9.95903"
                           zFract="0.44117631"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80073"
                           xFract="0.45218013"
                           y3="4.28535"
                           yFract="0.95545939"
                           z3="8.59819"
                           zFract="0.38439157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06997"
                           xFract="0.13896285"
                           y3="0.61131"
                           yFract="0.13629736"
                           z3="5.33709"
                           zFract="0.24753324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37242"
                           xFract="0.14026899"
                           y3="2.86676"
                           yFract="0.6391713"
                           z3="5.5403"
                           zFract="0.24958942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68448"
                           xFract="0.6444836"
                           y3="0.61077"
                           yFract="0.13617696"
                           z3="5.49317"
                           zFract="0.24734905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9561"
                           xFract="0.64264372"
                           y3="2.84088"
                           yFract="0.63340111"
                           z3="5.73164"
                           zFract="0.25119901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26649"
                           xFract="0.29441722"
                           y3="1.29442"
                           yFract="0.2886032"
                           z3="7.46843"
                           zFract="0.34343161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54041"
                           xFract="0.29587075"
                           y3="3.49888"
                           yFract="0.78010845"
                           z3="7.77231"
                           zFract="0.35040182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84667"
                           xFract="0.79377522"
                           y3="1.28961"
                           yFract="0.28753077"
                           z3="7.7320"
                           zFract="0.34842172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14298"
                           xFract="0.79876551"
                           y3="3.5012"
                           yFract="0.78062571"
                           z3="7.9331"
                           zFract="0.35046938"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43856"
                           xFract="0.32544989"
                           y3="1.31453"
                           yFract="0.29308692"
                           z3="11.95876"
                           zFract="0.55461873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86394"
                           xFract="0.90032385"
                           y3="2.10104"
                           yFract="0.46844678"
                           z3="12.86392"
                           zFract="0.58609912"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33154"
                           xFract="0.9359117"
                           y3="4.3353"
                           yFract="0.96659621"
                           z3="9.95957"
                           zFract="0.44119397"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80044"
                           xFract="0.45254721"
                           y3="4.28154"
                           yFract="0.95460991"
                           z3="8.60062"
                           zFract="0.38451334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06883"
                           xFract="0.13846813"
                           y3="0.61378"
                           yFract="0.13684807"
                           z3="5.34138"
                           zFract="0.24773468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37116"
                           xFract="0.13935902"
                           y3="2.87276"
                           yFract="0.64050906"
                           z3="5.54283"
                           zFract="0.24970233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68062"
                           xFract="0.64352966"
                           y3="0.61264"
                           yFract="0.13659389"
                           z3="5.49346"
                           zFract="0.24737074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9537"
                           xFract="0.64193983"
                           y3="2.84304"
                           yFract="0.63388271"
                           z3="5.73144"
                           zFract="0.2511929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26656"
                           xFract="0.29418753"
                           y3="1.29661"
                           yFract="0.28909148"
                           z3="7.47701"
                           zFract="0.34383229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54133"
                           xFract="0.29661503"
                           y3="3.49378"
                           yFract="0.77897135"
                           z3="7.77497"
                           zFract="0.3505331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84438"
                           xFract="0.79305262"
                           y3="1.29213"
                           yFract="0.28809263"
                           z3="7.73364"
                           zFract="0.34850144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14042"
                           xFract="0.79867152"
                           y3="3.49759"
                           yFract="0.77982083"
                           z3="7.93393"
                           zFract="0.35052193"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43192"
                           xFract="0.32513576"
                           y3="1.3058"
                           yFract="0.29114048"
                           z3="11.95378"
                           zFract="0.55441767"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85851"
                           xFract="0.89953285"
                           y3="2.09871"
                           yFract="0.46792728"
                           z3="12.85441"
                           zFract="0.58567029"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33045"
                           xFract="0.93445374"
                           y3="4.34653"
                           yFract="0.96910005"
                           z3="9.96064"
                           zFract="0.44122881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79986"
                           xFract="0.45328248"
                           y3="4.27391"
                           yFract="0.95290873"
                           z3="8.60548"
                           zFract="0.3847569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06833"
                           xFract="0.13825707"
                           y3="0.61481"
                           yFract="0.13707771"
                           z3="5.34116"
                           zFract="0.24772403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3706"
                           xFract="0.13925409"
                           y3="2.87273"
                           yFract="0.64050237"
                           z3="5.54388"
                           zFract="0.2497535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67987"
                           xFract="0.64328137"
                           y3="0.61357"
                           yFract="0.13680125"
                           z3="5.49362"
                           zFract="0.24737889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95312"
                           xFract="0.64174219"
                           y3="2.84381"
                           yFract="0.63405438"
                           z3="5.73104"
                           zFract="0.25117443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26605"
                           xFract="0.29415446"
                           y3="1.29602"
                           yFract="0.28895994"
                           z3="7.47883"
                           zFract="0.34392056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54099"
                           xFract="0.29649821"
                           y3="3.49424"
                           yFract="0.77907392"
                           z3="7.77628"
                           zFract="0.35059508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84409"
                           xFract="0.79307319"
                           y3="1.29144"
                           yFract="0.28793878"
                           z3="7.73405"
                           zFract="0.34852276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14002"
                           xFract="0.79857642"
                           y3="3.49775"
                           yFract="0.7798565"
                           z3="7.93454"
                           zFract="0.35055158"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42971"
                           xFract="0.32497394"
                           y3="1.30341"
                           yFract="0.29060761"
                           z3="11.95232"
                           zFract="0.5543592"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85739"
                           xFract="0.89941961"
                           y3="2.09778"
                           yFract="0.46771993"
                           z3="12.85149"
                           zFract="0.5855374"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33003"
                           xFract="0.93401603"
                           y3="4.34974"
                           yFract="0.96981575"
                           z3="9.96081"
                           zFract="0.44123268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79961"
                           xFract="0.45344961"
                           y3="4.27197"
                           yFract="0.95247619"
                           z3="8.60643"
                           zFract="0.38480566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0668"
                           xFract="0.13761587"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.34048"
                           zFract="0.24769119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3689"
                           xFract="0.13893209"
                           y3="2.87267"
                           yFract="0.64048899"
                           z3="5.54704"
                           zFract="0.2499075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67761"
                           xFract="0.64253237"
                           y3="0.61638"
                           yFract="0.13742776"
                           z3="5.49407"
                           zFract="0.24740194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95137"
                           xFract="0.64115064"
                           y3="2.84609"
                           yFract="0.63456273"
                           z3="5.72981"
                           zFract="0.25111767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26452"
                           xFract="0.29405525"
                           y3="1.29425"
                           yFract="0.2885653"
                           z3="7.48428"
                           zFract="0.3441849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53999"
                           xFract="0.29615272"
                           y3="3.49561"
                           yFract="0.77937937"
                           z3="7.78021"
                           zFract="0.35078098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84321"
                           xFract="0.79313518"
                           y3="1.28935"
                           yFract="0.2874728"
                           z3="7.73525"
                           zFract="0.34858537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1388"
                           xFract="0.79828503"
                           y3="3.49825"
                           yFract="0.77996798"
                           z3="7.93636"
                           zFract="0.35064008"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42308"
                           xFract="0.32449182"
                           y3="1.29621"
                           yFract="0.2890023"
                           z3="11.94795"
                           zFract="0.55418431"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85402"
                           xFract="0.89907907"
                           y3="2.09498"
                           yFract="0.46709564"
                           z3="12.84275"
                           zFract="0.58513971"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32875"
                           xFract="0.93270237"
                           y3="4.35934"
                           yFract="0.97195616"
                           z3="9.96134"
                           zFract="0.44124533"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79887"
                           xFract="0.45395293"
                           y3="4.26615"
                           yFract="0.95117856"
                           z3="8.60929"
                           zFract="0.38495236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06592"
                           xFract="0.13737355"
                           y3="0.61857"
                           yFract="0.13791604"
                           z3="5.33933"
                           zFract="0.24763842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36825"
                           xFract="0.13898968"
                           y3="2.87102"
                           yFract="0.64012111"
                           z3="5.54833"
                           zFract="0.24997295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67773"
                           xFract="0.64246894"
                           y3="0.61716"
                           yFract="0.13760167"
                           z3="5.49459"
                           zFract="0.24742481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95094"
                           xFract="0.64098199"
                           y3="2.84686"
                           yFract="0.63473441"
                           z3="5.72994"
                           zFract="0.25112376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26337"
                           xFract="0.29401062"
                           y3="1.29265"
                           yFract="0.28820857"
                           z3="7.48397"
                           zFract="0.34417627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53836"
                           xFract="0.29567767"
                           y3="3.49705"
                           yFract="0.77970043"
                           z3="7.78075"
                           zFract="0.35080874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84315"
                           xFract="0.79317578"
                           y3="1.28888"
                           yFract="0.28736801"
                           z3="7.73418"
                           zFract="0.34853588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13929"
                           xFract="0.79830313"
                           y3="3.49894"
                           yFract="0.78012183"
                           z3="7.93647"
                           zFract="0.3506427"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42279"
                           xFract="0.32482114"
                           y3="1.29274"
                           yFract="0.28822863"
                           z3="11.94574"
                           zFract="0.55408674"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85109"
                           xFract="0.89849595"
                           y3="2.09513"
                           yFract="0.46712908"
                           z3="12.84066"
                           zFract="0.58504937"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32809"
                           xFract="0.93226825"
                           y3="4.3621"
                           yFract="0.97257153"
                           z3="9.96307"
                           zFract="0.44132419"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7985"
                           xFract="0.45397913"
                           y3="4.26527"
                           yFract="0.95098236"
                           z3="8.61038"
                           zFract="0.38500629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06503"
                           xFract="0.1371293"
                           y3="0.61922"
                           yFract="0.13806097"
                           z3="5.33817"
                           zFract="0.24758521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3676"
                           xFract="0.13904838"
                           y3="2.86936"
                           yFract="0.639751"
                           z3="5.54962"
                           zFract="0.25003842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67786"
                           xFract="0.64240744"
                           y3="0.61794"
                           yFract="0.13777558"
                           z3="5.49511"
                           zFract="0.24744765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9505"
                           xFract="0.64081029"
                           y3="2.84764"
                           yFract="0.63490832"
                           z3="5.73008"
                           zFract="0.25113033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26222"
                           xFract="0.29396599"
                           y3="1.29105"
                           yFract="0.28785183"
                           z3="7.48366"
                           zFract="0.34416764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53673"
                           xFract="0.29520039"
                           y3="3.49851"
                           yFract="0.78002595"
                           z3="7.78129"
                           zFract="0.35083646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8431"
                           xFract="0.79321831"
                           y3="1.28841"
                           yFract="0.28726322"
                           z3="7.73309"
                           zFract="0.34848542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13979"
                           xFract="0.79832205"
                           y3="3.49964"
                           yFract="0.7802779"
                           z3="7.93657"
                           zFract="0.3506448"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42249"
                           xFract="0.32515075"
                           y3="1.28925"
                           yFract="0.2874505"
                           z3="11.94351"
                           zFract="0.55398829"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84814"
                           xFract="0.89790786"
                           y3="2.09529"
                           yFract="0.46716476"
                           z3="12.83856"
                           zFract="0.5849586"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32742"
                           xFract="0.93182996"
                           y3="4.36488"
                           yFract="0.97319135"
                           z3="9.96482"
                           zFract="0.44140399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79814"
                           xFract="0.45400838"
                           y3="4.26438"
                           yFract="0.95078393"
                           z3="8.61148"
                           zFract="0.38506068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06534"
                           xFract="0.13721367"
                           y3="0.6190"
                           yFract="0.13801191"
                           z3="5.33857"
                           zFract="0.24760354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36783"
                           xFract="0.13902843"
                           y3="2.86994"
                           yFract="0.63988032"
                           z3="5.54917"
                           zFract="0.25001557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67782"
                           xFract="0.64242969"
                           y3="0.61767"
                           yFract="0.13771538"
                           z3="5.49493"
                           zFract="0.24743973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95065"
                           xFract="0.64086928"
                           y3="2.84737"
                           yFract="0.63484812"
                           z3="5.73003"
                           zFract="0.25112799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26262"
                           xFract="0.29398113"
                           y3="1.29161"
                           yFract="0.28797669"
                           z3="7.48376"
                           zFract="0.34417027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5373"
                           xFract="0.29536723"
                           y3="3.4980"
                           yFract="0.77991224"
                           z3="7.7811"
                           zFract="0.35082671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84312"
                           xFract="0.79320441"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.73347"
                           zFract="0.34850301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13962"
                           xFract="0.79831695"
                           y3="3.49939"
                           yFract="0.78022216"
                           z3="7.93653"
                           zFract="0.35064382"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42259"
                           xFract="0.32503459"
                           y3="1.29047"
                           yFract="0.28772251"
                           z3="11.94429"
                           zFract="0.55402274"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84917"
                           xFract="0.89811366"
                           y3="2.09523"
                           yFract="0.46715138"
                           z3="12.83929"
                           zFract="0.58499015"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32765"
                           xFract="0.93198216"
                           y3="4.36391"
                           yFract="0.97297508"
                           z3="9.96421"
                           zFract="0.44137619"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79827"
                           xFract="0.45399908"
                           y3="4.26469"
                           yFract="0.95085304"
                           z3="8.61109"
                           zFract="0.3850414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06447"
                           xFract="0.13704769"
                           y3="0.61898"
                           yFract="0.13800746"
                           z3="5.33721"
                           zFract="0.24754196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3673"
                           xFract="0.13911033"
                           y3="2.86828"
                           yFract="0.6395102"
                           z3="5.54999"
                           zFract="0.25005854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67833"
                           xFract="0.64250386"
                           y3="0.61789"
                           yFract="0.13776443"
                           z3="5.49532"
                           zFract="0.24745628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95029"
                           xFract="0.64070417"
                           y3="2.84823"
                           yFract="0.63503987"
                           z3="5.73046"
                           zFract="0.25114786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26147"
                           xFract="0.29393428"
                           y3="1.29003"
                           yFract="0.28762441"
                           z3="7.48266"
                           zFract="0.34412436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53544"
                           xFract="0.29486992"
                           y3="3.49924"
                           yFract="0.78018871"
                           z3="7.78119"
                           zFract="0.35083425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84296"
                           xFract="0.79313571"
                           y3="1.28891"
                           yFract="0.2873747"
                           z3="7.73203"
                           zFract="0.34843501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14011"
                           xFract="0.79833615"
                           y3="3.50007"
                           yFract="0.78037377"
                           z3="7.9365"
                           zFract="0.35063986"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.41994"
                           xFract="0.32476882"
                           y3="1.28825"
                           yFract="0.28722754"
                           z3="11.9430"
                           zFract="0.55397327"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84879"
                           xFract="0.89813126"
                           y3="2.09441"
                           yFract="0.46696855"
                           z3="12.83677"
                           zFract="0.5848738"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32696"
                           xFract="0.93159776"
                           y3="4.36617"
                           yFract="0.97347897"
                           z3="9.96627"
                           zFract="0.44147153"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79786"
                           xFract="0.45396202"
                           y3="4.26431"
                           yFract="0.95076832"
                           z3="8.61208"
                           zFract="0.38508989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0635"
                           xFract="0.13686238"
                           y3="0.61896"
                           yFract="0.138003"
                           z3="5.3357"
                           zFract="0.2474736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36671"
                           xFract="0.13920062"
                           y3="2.86644"
                           yFract="0.63909996"
                           z3="5.55089"
                           zFract="0.25010575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67891"
                           xFract="0.64258822"
                           y3="0.61814"
                           yFract="0.13782017"
                           z3="5.49575"
                           zFract="0.24747446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94988"
                           xFract="0.64051717"
                           y3="2.8492"
                           yFract="0.63525614"
                           z3="5.73094"
                           zFract="0.25117006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26019"
                           xFract="0.29388117"
                           y3="1.28828"
                           yFract="0.28723423"
                           z3="7.48144"
                           zFract="0.34407346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53338"
                           xFract="0.2943184"
                           y3="3.50062"
                           yFract="0.7804964"
                           z3="7.78128"
                           zFract="0.35084213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84279"
                           xFract="0.79306064"
                           y3="1.28929"
                           yFract="0.28745942"
                           z3="7.73042"
                           zFract="0.34835895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14066"
                           xFract="0.7983603"
                           y3="3.50081"
                           yFract="0.78053876"
                           z3="7.93646"
                           zFract="0.35063515"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.41699"
                           xFract="0.32447172"
                           y3="1.28579"
                           yFract="0.28667906"
                           z3="11.94157"
                           zFract="0.55391847"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84837"
                           xFract="0.89815224"
                           y3="2.09349"
                           yFract="0.46676343"
                           z3="12.83398"
                           zFract="0.584745"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32619"
                           xFract="0.93117013"
                           y3="4.36868"
                           yFract="0.9740386"
                           z3="9.96855"
                           zFract="0.44157706"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79742"
                           xFract="0.4539236"
                           y3="4.26389"
                           yFract="0.95067468"
                           z3="8.61318"
                           zFract="0.38514373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06316"
                           xFract="0.13679776"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.33516"
                           zFract="0.24744913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.13923221"
                           y3="2.86579"
                           yFract="0.63895503"
                           z3="5.55121"
                           zFract="0.25012253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67911"
                           xFract="0.64261689"
                           y3="0.61823"
                           yFract="0.13784024"
                           z3="5.4959"
                           zFract="0.24748081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94974"
                           xFract="0.64045235"
                           y3="2.84954"
                           yFract="0.63533194"
                           z3="5.73112"
                           zFract="0.25117838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25974"
                           xFract="0.29386414"
                           y3="1.28765"
                           yFract="0.28709377"
                           z3="7.48101"
                           zFract="0.34405553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53264"
                           xFract="0.29412091"
                           y3="3.50111"
                           yFract="0.78060565"
                           z3="7.78131"
                           zFract="0.35084486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84272"
                           xFract="0.79303267"
                           y3="1.28942"
                           yFract="0.28748841"
                           z3="7.72985"
                           zFract="0.34833206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.79836705"
                           y3="3.50108"
                           yFract="0.78059896"
                           z3="7.93644"
                           zFract="0.35063321"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.41594"
                           xFract="0.32436645"
                           y3="1.28491"
                           yFract="0.28648286"
                           z3="11.94106"
                           zFract="0.55389892"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84822"
                           xFract="0.89815989"
                           y3="2.09316"
                           yFract="0.46668985"
                           z3="12.83298"
                           zFract="0.58469883"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32592"
                           xFract="0.93101909"
                           y3="4.36957"
                           yFract="0.97423703"
                           z3="9.96936"
                           zFract="0.44161455"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79726"
                           xFract="0.45390933"
                           y3="4.26374"
                           yFract="0.95064123"
                           z3="8.61357"
                           zFract="0.38516283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06276"
                           xFract="0.13683927"
                           y3="0.61788"
                           yFract="0.1377622"
                           z3="5.33439"
                           zFract="0.24741577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36628"
                           xFract="0.13921745"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.55083"
                           zFract="0.25010566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67957"
                           xFract="0.64279245"
                           y3="0.61745"
                           yFract="0.13766633"
                           z3="5.4955"
                           zFract="0.24746192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94945"
                           xFract="0.64030521"
                           y3="2.85036"
                           yFract="0.63551477"
                           z3="5.73144"
                           zFract="0.25119294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25929"
                           xFract="0.29383046"
                           y3="1.28717"
                           yFract="0.28698675"
                           z3="7.48025"
                           zFract="0.3440218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53173"
                           xFract="0.29393943"
                           y3="3.50116"
                           yFract="0.7806168"
                           z3="7.78145"
                           zFract="0.35085401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84201"
                           xFract="0.79274547"
                           y3="1.29077"
                           yFract="0.2877894"
                           z3="7.7294"
                           zFract="0.34831064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14036"
                           xFract="0.79823122"
                           y3="3.50145"
                           yFract="0.78068145"
                           z3="7.93686"
                           zFract="0.35065381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.41442"
                           xFract="0.32434136"
                           y3="1.28249"
                           yFract="0.2859433"
                           z3="11.93965"
                           zFract="0.55384087"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84721"
                           xFract="0.89800239"
                           y3="2.09282"
                           yFract="0.46661405"
                           z3="12.83106"
                           zFract="0.58461179"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32529"
                           xFract="0.93069738"
                           y3="4.37137"
                           yFract="0.97463836"
                           z3="9.97004"
                           zFract="0.44164542"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7968"
                           xFract="0.45384372"
                           y3="4.26353"
                           yFract="0.95059441"
                           z3="8.6139"
                           zFract="0.38518007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06181"
                           xFract="0.1369377"
                           y3="0.61534"
                           yFract="0.13719588"
                           z3="5.33255"
                           zFract="0.247336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36576"
                           xFract="0.13918466"
                           y3="2.86493"
                           yFract="0.63876329"
                           z3="5.54992"
                           zFract="0.25006528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68066"
                           xFract="0.64321087"
                           y3="0.61558"
                           yFract="0.13724939"
                           z3="5.49456"
                           zFract="0.24741758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94876"
                           xFract="0.63995302"
                           y3="2.85233"
                           yFract="0.635954"
                           z3="5.7322"
                           zFract="0.25122747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2582"
                           xFract="0.29374856"
                           y3="1.28601"
                           yFract="0.28672811"
                           z3="7.47844"
                           zFract="0.34394154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52954"
                           xFract="0.29350049"
                           y3="3.5013"
                           yFract="0.78064801"
                           z3="7.78179"
                           zFract="0.35087612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84031"
                           xFract="0.79205808"
                           y3="1.2940"
                           yFract="0.28850956"
                           z3="7.72833"
                           zFract="0.3482597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13918"
                           xFract="0.79790203"
                           y3="3.50236"
                           yFract="0.78088435"
                           z3="7.93784"
                           zFract="0.3507019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.4108"
                           xFract="0.32428567"
                           y3="1.27669"
                           yFract="0.28465013"
                           z3="11.93629"
                           zFract="0.55370258"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84479"
                           xFract="0.89762561"
                           y3="2.0920"
                           yFract="0.46643122"
                           z3="12.82647"
                           zFract="0.58440372"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32377"
                           xFract="0.92992595"
                           y3="4.37567"
                           yFract="0.97559709"
                           z3="9.97167"
                           zFract="0.44171948"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79571"
                           xFract="0.45368741"
                           y3="4.26304"
                           yFract="0.95048516"
                           z3="8.61469"
                           zFract="0.38522128"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0599"
                           xFract="0.13713486"
                           y3="0.61024"
                           yFract="0.13605879"
                           z3="5.32886"
                           zFract="0.24717604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36472"
                           xFract="0.13911799"
                           y3="2.86372"
                           yFract="0.63849351"
                           z3="5.5481"
                           zFract="0.24998449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68283"
                           xFract="0.64404577"
                           y3="0.61184"
                           yFract="0.13641553"
                           z3="5.49266"
                           zFract="0.24732798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94738"
                           xFract="0.63924975"
                           y3="2.85626"
                           yFract="0.63683023"
                           z3="5.73373"
                           zFract="0.25129703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25604"
                           xFract="0.29358752"
                           y3="1.2837"
                           yFract="0.28621308"
                           z3="7.47483"
                           zFract="0.34378142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52518"
                           xFract="0.29262648"
                           y3="3.50158"
                           yFract="0.78071044"
                           z3="7.78247"
                           zFract="0.3509203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8369"
                           xFract="0.79068359"
                           y3="1.30044"
                           yFract="0.28994542"
                           z3="7.7262"
                           zFract="0.34815835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13683"
                           xFract="0.79724779"
                           y3="3.50416"
                           yFract="0.78128567"
                           z3="7.9398"
                           zFract="0.35079809"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.40356"
                           xFract="0.32417318"
                           y3="1.2651"
                           yFract="0.28206603"
                           z3="11.92956"
                           zFract="0.55342551"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83996"
                           xFract="0.89687508"
                           y3="2.09035"
                           yFract="0.46606334"
                           z3="12.81729"
                           zFract="0.58398758"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32074"
                           xFract="0.92838614"
                           y3="4.38426"
                           yFract="0.97751231"
                           z3="9.97491"
                           zFract="0.44186664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79353"
                           xFract="0.45337369"
                           y3="4.26207"
                           yFract="0.95026889"
                           z3="8.61625"
                           zFract="0.38530274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06131"
                           xFract="0.13699097"
                           y3="0.61399"
                           yFract="0.13689489"
                           z3="5.33158"
                           zFract="0.24729396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36549"
                           xFract="0.139168"
                           y3="2.86461"
                           yFract="0.63869194"
                           z3="5.54944"
                           zFract="0.25004396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68123"
                           xFract="0.64343102"
                           y3="0.61459"
                           yFract="0.13702866"
                           z3="5.49406"
                           zFract="0.24739401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94839"
                           xFract="0.63976598"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.7326"
                           zFract="0.25124566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25763"
                           xFract="0.29370611"
                           y3="1.2854"
                           yFract="0.28659211"
                           z3="7.47749"
                           zFract="0.34389941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52839"
                           xFract="0.29326928"
                           y3="3.50138"
                           yFract="0.78066585"
                           z3="7.78197"
                           zFract="0.3508878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83941"
                           xFract="0.79169639"
                           y3="1.29569"
                           yFract="0.28888636"
                           z3="7.72777"
                           zFract="0.34823307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13856"
                           xFract="0.79772996"
                           y3="3.50283"
                           yFract="0.78098914"
                           z3="7.93835"
                           zFract="0.35072695"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.40889"
                           xFract="0.32425516"
                           y3="1.27364"
                           yFract="0.28397011"
                           z3="11.93452"
                           zFract="0.55362973"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84352"
                           xFract="0.89742894"
                           y3="2.09156"
                           yFract="0.46633312"
                           z3="12.82405"
                           zFract="0.58429402"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32297"
                           xFract="0.92952029"
                           y3="4.37793"
                           yFract="0.97610097"
                           z3="9.97252"
                           zFract="0.44175809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79514"
                           xFract="0.45360498"
                           y3="4.26279"
                           yFract="0.95042942"
                           z3="8.6151"
                           zFract="0.38524267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06125"
                           xFract="0.13703046"
                           y3="0.61353"
                           yFract="0.13679233"
                           z3="5.33172"
                           zFract="0.2473015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36519"
                           xFract="0.13915776"
                           y3="2.86418"
                           yFract="0.63859607"
                           z3="5.54896"
                           zFract="0.25002291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68119"
                           xFract="0.64347104"
                           y3="0.61416"
                           yFract="0.13693279"
                           z3="5.49351"
                           zFract="0.24736891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94827"
                           xFract="0.63976389"
                           y3="2.85318"
                           yFract="0.63614351"
                           z3="5.73249"
                           zFract="0.25124114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25707"
                           xFract="0.29357008"
                           y3="1.28565"
                           yFract="0.28664785"
                           z3="7.4767"
                           zFract="0.34386336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5273"
                           xFract="0.29305633"
                           y3="3.5014"
                           yFract="0.78067031"
                           z3="7.78246"
                           zFract="0.35091401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83861"
                           xFract="0.79142956"
                           y3="1.2967"
                           yFract="0.28911155"
                           z3="7.72809"
                           zFract="0.34824878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13806"
                           xFract="0.79759221"
                           y3="3.5032"
                           yFract="0.78107163"
                           z3="7.93922"
                           zFract="0.3507688"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.40611"
                           xFract="0.32405422"
                           y3="1.27061"
                           yFract="0.28329454"
                           z3="11.93264"
                           zFract="0.55355417"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84244"
                           xFract="0.89727679"
                           y3="2.09105"
                           yFract="0.46621941"
                           z3="12.82128"
                           zFract="0.58416739"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32251"
                           xFract="0.92919479"
                           y3="4.38006"
                           yFract="0.97657588"
                           z3="9.97163"
                           zFract="0.4417139"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79409"
                           xFract="0.45341642"
                           y3="4.26266"
                           yFract="0.95040044"
                           z3="8.61509"
                           zFract="0.38524545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0611"
                           xFract="0.13715695"
                           y3="0.61213"
                           yFract="0.13648018"
                           z3="5.33214"
                           zFract="0.24732408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3643"
                           xFract="0.13913119"
                           y3="2.86287"
                           yFract="0.63830399"
                           z3="5.54752"
                           zFract="0.24995977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68107"
                           xFract="0.64359444"
                           y3="0.61284"
                           yFract="0.13663848"
                           z3="5.49188"
                           zFract="0.24729461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94788"
                           xFract="0.63974846"
                           y3="2.85264"
                           yFract="0.63602312"
                           z3="5.73215"
                           zFract="0.25122713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25537"
                           xFract="0.29315812"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.47434"
                           zFract="0.34375574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52404"
                           xFract="0.29241608"
                           y3="3.50149"
                           yFract="0.78069037"
                           z3="7.78393"
                           zFract="0.35099258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83621"
                           xFract="0.79062905"
                           y3="1.29973"
                           yFract="0.28978712"
                           z3="7.72907"
                           zFract="0.34829685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13657"
                           xFract="0.79717976"
                           y3="3.50432"
                           yFract="0.78132135"
                           z3="7.94183"
                           zFract="0.35089428"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39777"
                           xFract="0.32344919"
                           y3="1.26154"
                           yFract="0.2812723"
                           z3="11.92702"
                           zFract="0.5533284"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8392"
                           xFract="0.89681922"
                           y3="2.08953"
                           yFract="0.46588051"
                           z3="12.81296"
                           zFract="0.58378699"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32113"
                           xFract="0.92821831"
                           y3="4.38645"
                           yFract="0.97800059"
                           z3="9.96896"
                           zFract="0.44158132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79093"
                           xFract="0.4528466"
                           y3="4.26229"
                           yFract="0.95031794"
                           z3="8.61505"
                           zFract="0.3852533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06106"
                           xFract="0.13710923"
                           y3="0.61249"
                           yFract="0.13656045"
                           z3="5.3330"
                           zFract="0.24736414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36396"
                           xFract="0.13909656"
                           y3="2.86259"
                           yFract="0.63824156"
                           z3="5.54742"
                           zFract="0.2499565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68059"
                           xFract="0.64348721"
                           y3="0.61297"
                           yFract="0.13666747"
                           z3="5.49187"
                           zFract="0.24729531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94783"
                           xFract="0.63987984"
                           y3="2.85137"
                           yFract="0.63573996"
                           z3="5.7320"
                           zFract="0.25122233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2546"
                           xFract="0.29294707"
                           y3="1.28696"
                           yFract="0.28693993"
                           z3="7.47401"
                           zFract="0.34374147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52322"
                           xFract="0.29223201"
                           y3="3.50172"
                           yFract="0.78074165"
                           z3="7.78401"
                           zFract="0.35099833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83554"
                           xFract="0.79043066"
                           y3="1.30035"
                           yFract="0.28992535"
                           z3="7.72925"
                           zFract="0.34830624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13589"
                           xFract="0.79701164"
                           y3="3.50465"
                           yFract="0.78139492"
                           z3="7.94231"
                           zFract="0.35091833"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39571"
                           xFract="0.3235496"
                           y3="1.25705"
                           yFract="0.28027121"
                           z3="11.92393"
                           zFract="0.55319615"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83578"
                           xFract="0.89615914"
                           y3="2.08952"
                           yFract="0.46587828"
                           z3="12.81008"
                           zFract="0.58366108"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32043"
                           xFract="0.9278864"
                           y3="4.38822"
                           yFract="0.97839523"
                           z3="9.96751"
                           zFract="0.44151201"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78942"
                           xFract="0.45252135"
                           y3="4.26259"
                           yFract="0.95038483"
                           z3="8.61458"
                           zFract="0.38523499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06104"
                           xFract="0.13708093"
                           y3="0.61271"
                           yFract="0.1366095"
                           z3="5.33353"
                           zFract="0.24738882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36374"
                           xFract="0.1390729"
                           y3="2.86242"
                           yFract="0.63820366"
                           z3="5.54736"
                           zFract="0.24995459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68029"
                           xFract="0.64342144"
                           y3="0.61304"
                           yFract="0.13668308"
                           z3="5.49185"
                           zFract="0.24729511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9478"
                           xFract="0.63996067"
                           y3="2.85059"
                           yFract="0.63556605"
                           z3="5.7319"
                           zFract="0.251219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25413"
                           xFract="0.29281622"
                           y3="1.28732"
                           yFract="0.28702019"
                           z3="7.47381"
                           zFract="0.34373279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52271"
                           xFract="0.29211786"
                           y3="3.50186"
                           yFract="0.78077287"
                           z3="7.78406"
                           zFract="0.35100193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83513"
                           xFract="0.79030919"
                           y3="1.30073"
                           yFract="0.29001008"
                           z3="7.72936"
                           zFract="0.34831197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13547"
                           xFract="0.79690823"
                           y3="3.50485"
                           yFract="0.78143952"
                           z3="7.94261"
                           zFract="0.35093335"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39443"
                           xFract="0.32361089"
                           y3="1.25427"
                           yFract="0.27965138"
                           z3="11.92202"
                           zFract="0.55311443"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83365"
                           xFract="0.89574846"
                           y3="2.08951"
                           yFract="0.46587605"
                           z3="12.80829"
                           zFract="0.58358285"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31999"
                           xFract="0.92768028"
                           y3="4.38931"
                           yFract="0.97863825"
                           z3="9.96661"
                           zFract="0.44146903"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78848"
                           xFract="0.45231963"
                           y3="4.26277"
                           yFract="0.95042496"
                           z3="8.61429"
                           zFract="0.38522373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06099"
                           xFract="0.13702129"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.3346"
                           zFract="0.24743866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36332"
                           xFract="0.13902947"
                           y3="2.86208"
                           yFract="0.63812785"
                           z3="5.54724"
                           zFract="0.24995072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67969"
                           xFract="0.64328878"
                           y3="0.61319"
                           yFract="0.13671652"
                           z3="5.49183"
                           zFract="0.24729565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94774"
                           xFract="0.64012344"
                           y3="2.84902"
                           yFract="0.635216"
                           z3="5.7317"
                           zFract="0.25121237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25318"
                           xFract="0.29255481"
                           y3="1.28802"
                           yFract="0.28717626"
                           z3="7.47341"
                           zFract="0.34371551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52169"
                           xFract="0.29188846"
                           y3="3.50215"
                           yFract="0.78083752"
                           z3="7.78416"
                           zFract="0.3510091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8343"
                           xFract="0.79006432"
                           y3="1.30149"
                           yFract="0.29017953"
                           z3="7.72959"
                           zFract="0.34832394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13463"
                           xFract="0.79669919"
                           y3="3.50527"
                           yFract="0.78153316"
                           z3="7.94321"
                           zFract="0.35096336"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39188"
                           xFract="0.32373652"
                           y3="1.2487"
                           yFract="0.2784095"
                           z3="11.91819"
                           zFract="0.55295051"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8294"
                           xFract="0.89492904"
                           y3="2.08949"
                           yFract="0.46587159"
                           z3="12.80471"
                           zFract="0.58342635"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31911"
                           xFract="0.92726692"
                           y3="4.3915"
                           yFract="0.97912653"
                           z3="9.96482"
                           zFract="0.44138351"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7866"
                           xFract="0.45191508"
                           y3="4.26314"
                           yFract="0.95050746"
                           z3="8.6137"
                           zFract="0.38520072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06103"
                           xFract="0.13706789"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.33375"
                           zFract="0.24739905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36366"
                           xFract="0.13906521"
                           y3="2.86235"
                           yFract="0.63818805"
                           z3="5.54734"
                           zFract="0.249954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68016"
                           xFract="0.64339297"
                           y3="0.61307"
                           yFract="0.13668977"
                           z3="5.49185"
                           zFract="0.24729544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94779"
                           xFract="0.63999428"
                           y3="2.85027"
                           yFract="0.6354947"
                           z3="5.73186"
                           zFract="0.25121768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25393"
                           xFract="0.292762"
                           y3="1.28746"
                           yFract="0.28705141"
                           z3="7.47373"
                           zFract="0.34372937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5225"
                           xFract="0.2920706"
                           y3="3.50192"
                           yFract="0.78078624"
                           z3="7.78408"
                           zFract="0.35100338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83496"
                           xFract="0.79025966"
                           y3="1.30088"
                           yFract="0.29004352"
                           z3="7.72941"
                           zFract="0.34831457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1353"
                           xFract="0.79686537"
                           y3="3.50494"
                           yFract="0.78145958"
                           z3="7.94274"
                           zFract="0.35093982"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39391"
                           xFract="0.32363808"
                           y3="1.25312"
                           yFract="0.27939498"
                           z3="11.92123"
                           zFract="0.55308061"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83277"
                           xFract="0.89557833"
                           y3="2.08951"
                           yFract="0.46587605"
                           z3="12.80755"
                           zFract="0.5835505"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31981"
                           xFract="0.92759439"
                           y3="4.38977"
                           yFract="0.97874081"
                           z3="9.96624"
                           zFract="0.44145133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78809"
                           xFract="0.45223535"
                           y3="4.26285"
                           yFract="0.9504428"
                           z3="8.61417"
                           zFract="0.38521907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06098"
                           xFract="0.13701713"
                           y3="0.61318"
                           yFract="0.13671429"
                           z3="5.33441"
                           zFract="0.2474297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36345"
                           xFract="0.13901795"
                           y3="2.86241"
                           yFract="0.63820143"
                           z3="5.54745"
                           zFract="0.24995969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67971"
                           xFract="0.64328709"
                           y3="0.61324"
                           yFract="0.13672767"
                           z3="5.49208"
                           zFract="0.2473073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94774"
                           xFract="0.64009568"
                           y3="2.84927"
                           yFract="0.63527174"
                           z3="5.73179"
                           zFract="0.25121619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2534"
                           xFract="0.29260956"
                           y3="1.28791"
                           yFract="0.28715174"
                           z3="7.47382"
                           zFract="0.34373439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52212"
                           xFract="0.29197825"
                           y3="3.50209"
                           yFract="0.78082415"
                           z3="7.78381"
                           zFract="0.35099146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83457"
                           xFract="0.79015428"
                           y3="1.30115"
                           yFract="0.29010372"
                           z3="7.72936"
                           zFract="0.34831288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13473"
                           xFract="0.79672963"
                           y3="3.50517"
                           yFract="0.78151086"
                           z3="7.94274"
                           zFract="0.35094108"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39126"
                           xFract="0.32342896"
                           y3="1.25039"
                           yFract="0.2787863"
                           z3="11.91922"
                           zFract="0.55299804"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8312"
                           xFract="0.89532812"
                           y3="2.08903"
                           yFract="0.46576903"
                           z3="12.80524"
                           zFract="0.58344691"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31922"
                           xFract="0.92738148"
                           y3="4.39066"
                           yFract="0.97893925"
                           z3="9.9653"
                           zFract="0.44140723"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78706"
                           xFract="0.4519929"
                           y3="4.26324"
                           yFract="0.95052975"
                           z3="8.61371"
                           zFract="0.3851997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06083"
                           xFract="0.13686375"
                           y3="0.6143"
                           yFract="0.13696401"
                           z3="5.33638"
                           zFract="0.24752114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36282"
                           xFract="0.13887838"
                           y3="2.86257"
                           yFract="0.6382371"
                           z3="5.54777"
                           zFract="0.24997633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67836"
                           xFract="0.64297168"
                           y3="0.61373"
                           yFract="0.13683692"
                           z3="5.49279"
                           zFract="0.24734385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94758"
                           xFract="0.64039793"
                           y3="2.84627"
                           yFract="0.63460286"
                           z3="5.7316"
                           zFract="0.25121271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2518"
                           xFract="0.29215141"
                           y3="1.28925"
                           yFract="0.2874505"
                           z3="7.47411"
                           zFract="0.34375044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52099"
                           xFract="0.29170204"
                           y3="3.50261"
                           yFract="0.78094009"
                           z3="7.7830"
                           zFract="0.35095566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83341"
                           xFract="0.78984006"
                           y3="1.30196"
                           yFract="0.29028432"
                           z3="7.72923"
                           zFract="0.34830875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13302"
                           xFract="0.79632351"
                           y3="3.50585"
                           yFract="0.78166248"
                           z3="7.94275"
                           zFract="0.35094535"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.38334"
                           xFract="0.32280851"
                           y3="1.24219"
                           yFract="0.27695803"
                           z3="11.91321"
                           zFract="0.55275122"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82647"
                           xFract="0.89457138"
                           y3="2.08761"
                           yFract="0.46545243"
                           z3="12.79832"
                           zFract="0.58313666"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31745"
                           xFract="0.92674164"
                           y3="4.39334"
                           yFract="0.97953678"
                           z3="9.96249"
                           zFract="0.44127537"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78396"
                           xFract="0.45126475"
                           y3="4.2644"
                           yFract="0.95078838"
                           z3="8.61232"
                           zFract="0.38514117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06052"
                           xFract="0.13655614"
                           y3="0.61653"
                           yFract="0.13746121"
                           z3="5.34032"
                           zFract="0.24770408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36155"
                           xFract="0.1385962"
                           y3="2.8629"
                           yFract="0.63831068"
                           z3="5.54842"
                           zFract="0.25001009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67566"
                           xFract="0.64234085"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.49419"
                           zFract="0.24741601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94726"
                           xFract="0.64100022"
                           y3="2.84029"
                           yFract="0.63326957"
                           z3="5.73121"
                           zFract="0.25120523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2486"
                           xFract="0.29123511"
                           y3="1.29193"
                           yFract="0.28804803"
                           z3="7.47468"
                           zFract="0.34378207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51873"
                           xFract="0.29115183"
                           y3="3.50363"
                           yFract="0.7811675"
                           z3="7.78138"
                           zFract="0.35088409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83108"
                           xFract="0.7892119"
                           y3="1.30356"
                           yFract="0.29064105"
                           z3="7.72896"
                           zFract="0.34830007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12961"
                           xFract="0.7955121"
                           y3="3.50722"
                           yFract="0.78196793"
                           z3="7.94277"
                           zFract="0.35095384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36748"
                           xFract="0.32156262"
                           y3="1.2258"
                           yFract="0.27330372"
                           z3="11.90119"
                           zFract="0.55225762"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.81702"
                           xFract="0.89306206"
                           y3="2.08475"
                           yFract="0.46481477"
                           z3="12.78448"
                           zFract="0.58251615"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3139"
                           xFract="0.92545892"
                           y3="4.39871"
                           yFract="0.98073407"
                           z3="9.95686"
                           zFract="0.44101119"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77776"
                           xFract="0.44980623"
                           y3="4.26674"
                           yFract="0.95131011"
                           z3="8.60956"
                           zFract="0.38502502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06071"
                           xFract="0.13674725"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.33787"
                           zFract="0.24759034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36234"
                           xFract="0.13877115"
                           y3="2.8627"
                           yFract="0.63826609"
                           z3="5.54802"
                           zFract="0.24998929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67734"
                           xFract="0.64273339"
                           y3="0.6141"
                           yFract="0.13691941"
                           z3="5.49332"
                           zFract="0.24737116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94746"
                           xFract="0.64062684"
                           y3="2.8440"
                           yFract="0.63409675"
                           z3="5.73145"
                           zFract="0.25120977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25059"
                           xFract="0.2918042"
                           y3="1.29027"
                           yFract="0.28767792"
                           z3="7.47433"
                           zFract="0.3437626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52013"
                           xFract="0.29149357"
                           y3="3.50299"
                           yFract="0.78102481"
                           z3="7.78238"
                           zFract="0.35092827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83252"
                           xFract="0.78960136"
                           y3="1.30256"
                           yFract="0.29041809"
                           z3="7.72913"
                           zFract="0.3483056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13173"
                           xFract="0.79601637"
                           y3="3.50637"
                           yFract="0.78177841"
                           z3="7.94276"
                           zFract="0.35094868"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.37732"
                           xFract="0.32233547"
                           y3="1.23597"
                           yFract="0.27557122"
                           z3="11.90865"
                           zFract="0.55256398"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82288"
                           xFract="0.89399839"
                           y3="2.08652"
                           yFract="0.4652094"
                           z3="12.79307"
                           zFract="0.5829013"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3161"
                           xFract="0.92625408"
                           y3="4.39538"
                           yFract="0.97999162"
                           z3="9.96035"
                           zFract="0.44117496"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78161"
                           xFract="0.45071158"
                           y3="4.26529"
                           yFract="0.95098682"
                           z3="8.61127"
                           zFract="0.38509696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06054"
                           xFract="0.13676437"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.33747"
                           zFract="0.24757272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36223"
                           xFract="0.13863882"
                           y3="2.8637"
                           yFract="0.63848905"
                           z3="5.54816"
                           zFract="0.24999453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67675"
                           xFract="0.64265709"
                           y3="0.61376"
                           yFract="0.13684361"
                           z3="5.49362"
                           zFract="0.24738758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94708"
                           xFract="0.64052783"
                           y3="2.84423"
                           yFract="0.63414803"
                           z3="5.73136"
                           zFract="0.25120624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2501"
                           xFract="0.29163617"
                           y3="1.29093"
                           yFract="0.28782507"
                           z3="7.47526"
                           zFract="0.34380676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51999"
                           xFract="0.2914665"
                           y3="3.50299"
                           yFract="0.78102481"
                           z3="7.78111"
                           zFract="0.3508688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83201"
                           xFract="0.78948277"
                           y3="1.30274"
                           yFract="0.29045823"
                           z3="7.72864"
                           zFract="0.34828367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1307"
                           xFract="0.79578836"
                           y3="3.50663"
                           yFract="0.78183638"
                           z3="7.94194"
                           zFract="0.35091255"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.3725"
                           xFract="0.3216624"
                           y3="1.23364"
                           yFract="0.27505173"
                           z3="11.90661"
                           zFract="0.55248559"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82257"
                           xFract="0.89406173"
                           y3="2.08541"
                           yFract="0.46496192"
                           z3="12.79007"
                           zFract="0.5827626"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31502"
                           xFract="0.92606194"
                           y3="4.39523"
                           yFract="0.97995817"
                           z3="9.96076"
                           zFract="0.44119766"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78103"
                           xFract="0.45052171"
                           y3="4.26599"
                           yFract="0.95114289"
                           z3="8.61078"
                           zFract="0.38507436"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06042"
                           xFract="0.13677337"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.33721"
                           zFract="0.24756129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36216"
                           xFract="0.13855309"
                           y3="2.86435"
                           yFract="0.63863397"
                           z3="5.54825"
                           zFract="0.24999789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67637"
                           xFract="0.64260805"
                           y3="0.61354"
                           yFract="0.13679456"
                           z3="5.49382"
                           zFract="0.24739847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94684"
                           xFract="0.64046477"
                           y3="2.84438"
                           yFract="0.63418147"
                           z3="5.7313"
                           zFract="0.25120385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24979"
                           xFract="0.29152848"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.47587"
                           zFract="0.3438357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51989"
                           xFract="0.29144717"
                           y3="3.50299"
                           yFract="0.78102481"
                           z3="7.78028"
                           zFract="0.35082995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83167"
                           xFract="0.78940371"
                           y3="1.30286"
                           yFract="0.29048498"
                           z3="7.72832"
                           zFract="0.34826936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13002"
                           xFract="0.79563691"
                           y3="3.50681"
                           yFract="0.78187652"
                           z3="7.9414"
                           zFract="0.35088875"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36937"
                           xFract="0.32122609"
                           y3="1.23212"
                           yFract="0.27471283"
                           z3="11.90528"
                           zFract="0.55243445"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82236"
                           xFract="0.89410221"
                           y3="2.08468"
                           yFract="0.46479916"
                           z3="12.78812"
                           zFract="0.58267248"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31432"
                           xFract="0.92593772"
                           y3="4.39513"
                           yFract="0.97993588"
                           z3="9.96102"
                           zFract="0.4412121"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78066"
                           xFract="0.4504002"
                           y3="4.26644"
                           yFract="0.95124322"
                           z3="8.61046"
                           zFract="0.38505959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.06023"
                           xFract="0.13682549"
                           y3="0.6136"
                           yFract="0.13680793"
                           z3="5.33589"
                           zFract="0.24750094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36205"
                           xFract="0.13839966"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.54826"
                           zFract="0.2499967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67584"
                           xFract="0.6425589"
                           y3="0.61306"
                           yFract="0.13668754"
                           z3="5.49399"
                           zFract="0.24740882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94632"
                           xFract="0.64021653"
                           y3="2.84571"
                           yFract="0.63447801"
                           z3="5.7310"
                           zFract="0.25118899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24951"
                           xFract="0.29139771"
                           y3="1.29205"
                           yFract="0.28807479"
                           z3="7.47709"
                           zFract="0.34389288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51983"
                           xFract="0.29143002"
                           y3="3.50304"
                           yFract="0.78103596"
                           z3="7.77869"
                           zFract="0.35075507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83122"
                           xFract="0.78934892"
                           y3="1.30257"
                           yFract="0.29042032"
                           z3="7.72771"
                           zFract="0.34824238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12909"
                           xFract="0.79542712"
                           y3="3.50708"
                           yFract="0.78193672"
                           z3="7.94014"
                           zFract="0.35083158"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36708"
                           xFract="0.32107769"
                           y3="1.22947"
                           yFract="0.27412199"
                           z3="11.90259"
                           zFract="0.55231865"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82004"
                           xFract="0.89361704"
                           y3="2.08501"
                           yFract="0.46487273"
                           z3="12.7865"
                           zFract="0.58260225"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31303"
                           xFract="0.92583493"
                           y3="4.39381"
                           yFract="0.97964157"
                           z3="9.9624"
                           zFract="0.4412831"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78065"
                           xFract="0.45032052"
                           y3="4.26714"
                           yFract="0.95139929"
                           z3="8.61013"
                           zFract="0.38504289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05992"
                           xFract="0.13690772"
                           y3="0.61232"
                           yFract="0.13652255"
                           z3="5.33379"
                           zFract="0.24740496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36187"
                           xFract="0.13815496"
                           y3="2.86743"
                           yFract="0.63932069"
                           z3="5.54828"
                           zFract="0.249995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6750"
                           xFract="0.64248091"
                           y3="0.6123"
                           yFract="0.13651809"
                           z3="5.49425"
                           zFract="0.24742477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94549"
                           xFract="0.63982061"
                           y3="2.84783"
                           yFract="0.63495068"
                           z3="5.73052"
                           zFract="0.25116521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24907"
                           xFract="0.29119159"
                           y3="1.29314"
                           yFract="0.28831782"
                           z3="7.47903"
                           zFract="0.3439838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51974"
                           xFract="0.29140484"
                           y3="3.50311"
                           yFract="0.78105157"
                           z3="7.77616"
                           zFract="0.35063593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83051"
                           xFract="0.78926385"
                           y3="1.3021"
                           yFract="0.29031553"
                           z3="7.72674"
                           zFract="0.34819948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1276"
                           xFract="0.79509242"
                           y3="3.5075"
                           yFract="0.78203036"
                           z3="7.93814"
                           zFract="0.35074087"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36344"
                           xFract="0.32084154"
                           y3="1.22526"
                           yFract="0.27318333"
                           z3="11.89832"
                           zFract="0.55213486"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.81635"
                           xFract="0.89284701"
                           y3="2.08552"
                           yFract="0.46498644"
                           z3="12.78393"
                           zFract="0.58249087"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31099"
                           xFract="0.92567377"
                           y3="4.39171"
                           yFract="0.97917336"
                           z3="9.9646"
                           zFract="0.44139622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78063"
                           xFract="0.45019227"
                           y3="4.26826"
                           yFract="0.95164901"
                           z3="8.60962"
                           zFract="0.38501703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0598"
                           xFract="0.13681566"
                           y3="0.61294"
                           yFract="0.13666078"
                           z3="5.33281"
                           zFract="0.24735806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36138"
                           xFract="0.13806578"
                           y3="2.86738"
                           yFract="0.63930954"
                           z3="5.54811"
                           zFract="0.24998848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67446"
                           xFract="0.64230432"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.49422"
                           zFract="0.24742383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94513"
                           xFract="0.63965106"
                           y3="2.84873"
                           yFract="0.63515134"
                           z3="5.72955"
                           zFract="0.25111901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2485"
                           xFract="0.29098588"
                           y3="1.2940"
                           yFract="0.28850956"
                           z3="7.47955"
                           zFract="0.34400852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51961"
                           xFract="0.2912742"
                           y3="3.50406"
                           yFract="0.78126338"
                           z3="7.77531"
                           zFract="0.35059464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8303"
                           xFract="0.78936653"
                           y3="1.30081"
                           yFract="0.29002791"
                           z3="7.72665"
                           zFract="0.348198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12721"
                           xFract="0.79497259"
                           y3="3.5079"
                           yFract="0.78211954"
                           z3="7.93728"
                           zFract="0.35070078"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35963"
                           xFract="0.32034929"
                           y3="1.22306"
                           yFract="0.27269282"
                           z3="11.89547"
                           zFract="0.55201515"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.81462"
                           xFract="0.89255031"
                           y3="2.08518"
                           yFract="0.46491064"
                           z3="12.7823"
                           zFract="0.58241957"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30962"
                           xFract="0.92566546"
                           y3="4.3894"
                           yFract="0.97865832"
                           z3="9.96517"
                           zFract="0.44143091"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78053"
                           xFract="0.45010963"
                           y3="4.26883"
                           yFract="0.9517761"
                           z3="8.60934"
                           zFract="0.38500316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05944"
                           xFract="0.13653949"
                           y3="0.6148"
                           yFract="0.13707549"
                           z3="5.32985"
                           zFract="0.24721643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35992"
                           xFract="0.13780129"
                           y3="2.86722"
                           yFract="0.63927387"
                           z3="5.54759"
                           zFract="0.24996845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67283"
                           xFract="0.64177263"
                           y3="0.6149"
                           yFract="0.13709778"
                           z3="5.4941"
                           zFract="0.24741962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94408"
                           xFract="0.63914598"
                           y3="2.85145"
                           yFract="0.63575779"
                           z3="5.72667"
                           zFract="0.25098171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24681"
                           xFract="0.29037039"
                           y3="1.2966"
                           yFract="0.28908926"
                           z3="7.48113"
                           zFract="0.34408355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51921"
                           xFract="0.29087812"
                           y3="3.50693"
                           yFract="0.78190327"
                           z3="7.77278"
                           zFract="0.35047171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82968"
                           xFract="0.78967869"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.72638"
                           zFract="0.34819355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12605"
                           xFract="0.79461617"
                           y3="3.50909"
                           yFract="0.78238486"
                           z3="7.93471"
                           zFract="0.35058097"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34821"
                           xFract="0.3188756"
                           y3="1.21645"
                           yFract="0.27121905"
                           z3="11.88693"
                           zFract="0.55165649"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80943"
                           xFract="0.89165911"
                           y3="2.08417"
                           yFract="0.46468545"
                           z3="12.77741"
                           zFract="0.58220567"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30551"
                           xFract="0.92563721"
                           y3="4.3825"
                           yFract="0.9771199"
                           z3="9.9669"
                           zFract="0.44153586"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78024"
                           xFract="0.44986476"
                           y3="4.27053"
                           yFract="0.95215513"
                           z3="8.60851"
                           zFract="0.38496202"/>
                  </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"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <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="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="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05903"
                           xFract="0.13632473"
                           y3="0.61602"
                           yFract="0.1373475"
                           z3="5.32994"
                           zFract="0.24721982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35934"
                           xFract="0.1377147"
                           y3="2.86699"
                           yFract="0.63922258"
                           z3="5.54733"
                           zFract="0.24995824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67258"
                           xFract="0.64159879"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.49403"
                           zFract="0.24741515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9438"
                           xFract="0.63909295"
                           y3="2.85144"
                           yFract="0.63575557"
                           z3="5.72617"
                           zFract="0.25095896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24639"
                           xFract="0.29022811"
                           y3="1.29715"
                           yFract="0.28921188"
                           z3="7.48088"
                           zFract="0.34407206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51932"
                           xFract="0.29081609"
                           y3="3.50768"
                           yFract="0.78207049"
                           z3="7.7727"
                           zFract="0.35046637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82942"
                           xFract="0.78968951"
                           y3="1.29637"
                           yFract="0.28903797"
                           z3="7.7265"
                           zFract="0.34820088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12563"
                           xFract="0.79452386"
                           y3="3.50919"
                           yFract="0.78240716"
                           z3="7.93425"
                           zFract="0.35056032"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34506"
                           xFract="0.31855426"
                           y3="1.21386"
                           yFract="0.27064159"
                           z3="11.88362"
                           zFract="0.55151384"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80662"
                           xFract="0.89111696"
                           y3="2.08416"
                           yFract="0.46468322"
                           z3="12.77634"
                           zFract="0.58216335"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30454"
                           xFract="0.92572844"
                           y3="4.37999"
                           yFract="0.97656027"
                           z3="9.96619"
                           zFract="0.44150937"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77985"
                           xFract="0.44973494"
                           y3="4.27102"
                           yFract="0.95226438"
                           z3="8.60821"
                           zFract="0.38494819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05809"
                           xFract="0.1358298"
                           y3="0.61884"
                           yFract="0.13797624"
                           z3="5.33014"
                           zFract="0.24722726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35802"
                           xFract="0.13751837"
                           y3="2.86646"
                           yFract="0.63910442"
                           z3="5.54673"
                           zFract="0.24993465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67201"
                           xFract="0.64120094"
                           y3="0.61862"
                           yFract="0.13792719"
                           z3="5.49388"
                           zFract="0.2474054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94315"
                           xFract="0.63897173"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.72501"
                           zFract="0.25090621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24542"
                           xFract="0.28989842"
                           y3="1.29843"
                           yFract="0.28949727"
                           z3="7.48032"
                           zFract="0.34404632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51955"
                           xFract="0.29067064"
                           y3="3.50939"
                           yFract="0.78245175"
                           z3="7.77252"
                           zFract="0.35045436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82882"
                           xFract="0.78971345"
                           y3="1.29511"
                           yFract="0.28875705"
                           z3="7.72677"
                           zFract="0.34821745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12466"
                           xFract="0.7943119"
                           y3="3.50941"
                           yFract="0.78245621"
                           z3="7.93319"
                           zFract="0.35051278"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33781"
                           xFract="0.31781678"
                           y3="1.20788"
                           yFract="0.26930829"
                           z3="11.8760"
                           zFract="0.55118546"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80015"
                           xFract="0.88986834"
                           y3="2.08414"
                           yFract="0.46467876"
                           z3="12.77387"
                           zFract="0.58206559"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3023"
                           xFract="0.92593844"
                           y3="4.3742"
                           yFract="0.97526934"
                           z3="9.96456"
                           zFract="0.44144865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77897"
                           xFract="0.4494382"
                           y3="4.27216"
                           yFract="0.95251855"
                           z3="8.60754"
                           zFract="0.38491723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05759"
                           xFract="0.1356354"
                           y3="0.61972"
                           yFract="0.13817245"
                           z3="5.33065"
                           zFract="0.24725127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35759"
                           xFract="0.13741636"
                           y3="2.86663"
                           yFract="0.63914232"
                           z3="5.54648"
                           zFract="0.24992382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67193"
                           xFract="0.64109552"
                           y3="0.61943"
                           yFract="0.13810779"
                           z3="5.49381"
                           zFract="0.24740098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94287"
                           xFract="0.63893537"
                           y3="2.85124"
                           yFract="0.63571097"
                           z3="5.72501"
                           zFract="0.25090728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24521"
                           xFract="0.2898245"
                           y3="1.29873"
                           yFract="0.28956416"
                           z3="7.47983"
                           zFract="0.34402332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51969"
                           xFract="0.29067438"
                           y3="3.5096"
                           yFract="0.78249857"
                           z3="7.77263"
                           zFract="0.35045879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82846"
                           xFract="0.7896272"
                           y3="1.29526"
                           yFract="0.28879049"
                           z3="7.7269"
                           zFract="0.34822436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12419"
                           xFract="0.79423214"
                           y3="3.50931"
                           yFract="0.78243391"
                           z3="7.93291"
                           zFract="0.3505011"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33384"
                           xFract="0.31725806"
                           y3="1.2060"
                           yFract="0.26888913"
                           z3="11.87323"
                           zFract="0.55106945"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79854"
                           xFract="0.88961595"
                           y3="2.08361"
                           yFract="0.46456059"
                           z3="12.77264"
                           zFract="0.58201313"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3016"
                           xFract="0.92604078"
                           y3="4.37206"
                           yFract="0.9747922"
                           z3="9.96355"
                           zFract="0.44140662"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77855"
                           xFract="0.44930369"
                           y3="4.27264"
                           yFract="0.95262557"
                           z3="8.60729"
                           zFract="0.38490585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0561"
                           xFract="0.13505636"
                           y3="0.62234"
                           yFract="0.1387566"
                           z3="5.3322"
                           zFract="0.24732428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35631"
                           xFract="0.13711337"
                           y3="2.86713"
                           yFract="0.6392538"
                           z3="5.54573"
                           zFract="0.24989131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67169"
                           xFract="0.64078035"
                           y3="0.62185"
                           yFract="0.13864735"
                           z3="5.49358"
                           zFract="0.24738678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94203"
                           xFract="0.63882628"
                           y3="2.85076"
                           yFract="0.63560395"
                           z3="5.72499"
                           zFract="0.25090956"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24457"
                           xFract="0.28960304"
                           y3="1.29961"
                           yFract="0.28976036"
                           z3="7.47834"
                           zFract="0.34395344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52011"
                           xFract="0.29068561"
                           y3="3.51023"
                           yFract="0.78263904"
                           z3="7.77295"
                           zFract="0.35047162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82738"
                           xFract="0.78936842"
                           y3="1.29571"
                           yFract="0.28889082"
                           z3="7.72728"
                           zFract="0.34824465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12277"
                           xFract="0.79398982"
                           y3="3.50902"
                           yFract="0.78236926"
                           z3="7.93206"
                           zFract="0.3504656"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.32192"
                           xFract="0.31557997"
                           y3="1.20036"
                           yFract="0.26763164"
                           z3="11.86492"
                           zFract="0.55072146"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79372"
                           xFract="0.88886069"
                           y3="2.08202"
                           yFract="0.46420609"
                           z3="12.76896"
                           zFract="0.58185618"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29951"
                           xFract="0.92634974"
                           y3="4.36564"
                           yFract="0.9733608"
                           z3="9.96051"
                           zFract="0.44128004"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7773"
                           xFract="0.4489021"
                           y3="4.27408"
                           yFract="0.95294663"
                           z3="8.60656"
                           zFract="0.38487264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05568"
                           xFract="0.13489186"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.33264"
                           zFract="0.24734499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35594"
                           xFract="0.13702517"
                           y3="2.86728"
                           yFract="0.63928724"
                           z3="5.54551"
                           zFract="0.24988176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67162"
                           xFract="0.64068907"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.49351"
                           zFract="0.24738252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94179"
                           xFract="0.63879432"
                           y3="2.85063"
                           yFract="0.63557497"
                           z3="5.72498"
                           zFract="0.25091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24439"
                           xFract="0.28954047"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.47791"
                           zFract="0.34393327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52022"
                           xFract="0.29068689"
                           y3="3.51041"
                           yFract="0.78267917"
                           z3="7.77304"
                           zFract="0.35047524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82707"
                           xFract="0.78929405"
                           y3="1.29584"
                           yFract="0.28891981"
                           z3="7.72738"
                           zFract="0.34825004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12236"
                           xFract="0.79391944"
                           y3="3.50894"
                           yFract="0.78235142"
                           z3="7.93182"
                           zFract="0.3504556"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31849"
                           xFract="0.31509677"
                           y3="1.19874"
                           yFract="0.26727044"
                           z3="11.86253"
                           zFract="0.55062137"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79234"
                           xFract="0.88864499"
                           y3="2.08156"
                           yFract="0.46410352"
                           z3="12.7679"
                           zFract="0.58181095"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29891"
                           xFract="0.9264381"
                           y3="4.3638"
                           yFract="0.97295056"
                           z3="9.95964"
                           zFract="0.44124383"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77694"
                           xFract="0.44878696"
                           y3="4.27449"
                           yFract="0.95303805"
                           z3="8.60635"
                           zFract="0.38486309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0552"
                           xFract="0.13483794"
                           y3="0.62274"
                           yFract="0.13884578"
                           z3="5.33327"
                           zFract="0.24737666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35589"
                           xFract="0.13686002"
                           y3="2.86868"
                           yFract="0.63959939"
                           z3="5.54527"
                           zFract="0.24986825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67145"
                           xFract="0.64069841"
                           y3="0.62217"
                           yFract="0.1387187"
                           z3="5.49333"
                           zFract="0.24737515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94133"
                           xFract="0.63864986"
                           y3="2.85113"
                           yFract="0.63568645"
                           z3="5.72575"
                           zFract="0.2509468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24449"
                           xFract="0.28955981"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.47728"
                           zFract="0.34390328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5200"
                           xFract="0.29072765"
                           y3="3.50966"
                           yFract="0.78251195"
                           z3="7.77298"
                           zFract="0.3504743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82638"
                           xFract="0.78904848"
                           y3="1.29685"
                           yFract="0.289145"
                           z3="7.72763"
                           zFract="0.34826213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12177"
                           xFract="0.79384203"
                           y3="3.50861"
                           yFract="0.78227784"
                           z3="7.93164"
                           zFract="0.35044937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31509"
                           xFract="0.31467712"
                           y3="1.1966"
                           yFract="0.26679331"
                           z3="11.85938"
                           zFract="0.55048624"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78999"
                           xFract="0.88822176"
                           y3="2.08128"
                           yFract="0.4640411"
                           z3="12.7669"
                           zFract="0.58177105"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29838"
                           xFract="0.92654221"
                           y3="4.36194"
                           yFract="0.97253585"
                           z3="9.95842"
                           zFract="0.44119094"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7766"
                           xFract="0.44864682"
                           y3="4.27516"
                           yFract="0.95318743"
                           z3="8.60619"
                           zFract="0.38485541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05375"
                           xFract="0.13467312"
                           y3="0.6217"
                           yFract="0.13861391"
                           z3="5.33515"
                           zFract="0.24747122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35575"
                           xFract="0.13636649"
                           y3="2.87288"
                           yFract="0.64053582"
                           z3="5.54455"
                           zFract="0.24982769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67093"
                           xFract="0.64072227"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.49278"
                           zFract="0.24735259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93995"
                           xFract="0.63821758"
                           y3="2.85262"
                           yFract="0.63601866"
                           z3="5.72806"
                           zFract="0.25105721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24478"
                           xFract="0.28961587"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.47538"
                           zFract="0.34381286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51933"
                           xFract="0.29084912"
                           y3="3.5074"
                           yFract="0.78200806"
                           z3="7.77282"
                           zFract="0.35047247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8243"
                           xFract="0.78830873"
                           y3="1.29989"
                           yFract="0.28982279"
                           z3="7.72836"
                           zFract="0.34829747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11998"
                           xFract="0.79360703"
                           y3="3.50761"
                           yFract="0.78205488"
                           z3="7.93112"
                           zFract="0.35043169"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.30489"
                           xFract="0.31342041"
                           y3="1.19016"
                           yFract="0.26535745"
                           z3="11.84995"
                           zFract="0.5500818"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78295"
                           xFract="0.8869529"
                           y3="2.08045"
                           yFract="0.46385604"
                           z3="12.76388"
                           zFract="0.58165036"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29681"
                           xFract="0.92685841"
                           y3="4.35636"
                           yFract="0.97129174"
                           z3="9.95477"
                           zFract="0.44103269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77558"
                           xFract="0.44822417"
                           y3="4.27719"
                           yFract="0.95364004"
                           z3="8.60572"
                           zFract="0.3848328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05363"
                           xFract="0.13465991"
                           y3="0.62161"
                           yFract="0.13859384"
                           z3="5.3353"
                           zFract="0.24747879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35573"
                           xFract="0.13632264"
                           y3="2.87324"
                           yFract="0.64061608"
                           z3="5.54449"
                           zFract="0.24982432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67089"
                           xFract="0.64072453"
                           y3="0.62096"
                           yFract="0.13844892"
                           z3="5.49274"
                           zFract="0.24735097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93983"
                           xFract="0.63818106"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.72826"
                           zFract="0.25106678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2448"
                           xFract="0.28961974"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.47523"
                           zFract="0.34380573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51927"
                           xFract="0.29085751"
                           y3="3.50722"
                           yFract="0.78196793"
                           z3="7.7728"
                           zFract="0.350472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82413"
                           xFract="0.78824699"
                           y3="1.30015"
                           yFract="0.28988076"
                           z3="7.72842"
                           zFract="0.34830036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11983"
                           xFract="0.79358692"
                           y3="3.50753"
                           yFract="0.78203705"
                           z3="7.93108"
                           zFract="0.35043037"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.30404"
                           xFract="0.31331605"
                           y3="1.18962"
                           yFract="0.26523705"
                           z3="11.84917"
                           zFract="0.55004838"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78236"
                           xFract="0.88684661"
                           y3="2.08038"
                           yFract="0.46384043"
                           z3="12.76363"
                           zFract="0.58164039"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29668"
                           xFract="0.92688548"
                           y3="4.35589"
                           yFract="0.97118695"
                           z3="9.95446"
                           zFract="0.44101924"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77549"
                           xFract="0.44818789"
                           y3="4.27736"
                           yFract="0.95367794"
                           z3="8.60568"
                           zFract="0.38483089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0539"
                           xFract="0.13475876"
                           y3="0.62119"
                           yFract="0.1385002"
                           z3="5.33494"
                           zFract="0.24746174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35584"
                           xFract="0.13633058"
                           y3="2.87336"
                           yFract="0.64064284"
                           z3="5.54442"
                           zFract="0.2498205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67046"
                           xFract="0.6407047"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.49251"
                           zFract="0.24734232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93972"
                           xFract="0.63811981"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.72858"
                           zFract="0.25108159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24467"
                           xFract="0.28962903"
                           y3="1.29955"
                           yFract="0.28974699"
                           z3="7.4746"
                           zFract="0.34377691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5184"
                           xFract="0.29070487"
                           y3="3.50708"
                           yFract="0.78193672"
                           z3="7.77311"
                           zFract="0.35048936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82392"
                           xFract="0.7882286"
                           y3="1.29995"
                           yFract="0.28983617"
                           z3="7.72871"
                           zFract="0.34831497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11974"
                           xFract="0.79355508"
                           y3="3.50766"
                           yFract="0.78206603"
                           z3="7.93158"
                           zFract="0.35045399"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.3017"
                           xFract="0.31294474"
                           y3="1.18889"
                           yFract="0.26507429"
                           z3="11.84792"
                           zFract="0.54999741"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78095"
                           xFract="0.8866551"
                           y3="2.07965"
                           yFract="0.46367767"
                           z3="12.7623"
                           zFract="0.58158297"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29646"
                           xFract="0.92689736"
                           y3="4.3554"
                           yFract="0.9710777"
                           z3="9.9542"
                           zFract="0.44100843"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77528"
                           xFract="0.4481062"
                           y3="4.27773"
                           yFract="0.95376043"
                           z3="8.60545"
                           zFract="0.38482003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05459"
                           xFract="0.13500988"
                           y3="0.62013"
                           yFract="0.13826386"
                           z3="5.33399"
                           zFract="0.24741673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3561"
                           xFract="0.13634642"
                           y3="2.87367"
                           yFract="0.64071195"
                           z3="5.54423"
                           zFract="0.24981027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66937"
                           xFract="0.64065502"
                           y3="0.61894"
                           yFract="0.13799854"
                           z3="5.49192"
                           zFract="0.24732007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93941"
                           xFract="0.63795659"
                           y3="2.85403"
                           yFract="0.63633303"
                           z3="5.7294"
                           zFract="0.25111959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24434"
                           xFract="0.28965742"
                           y3="1.29872"
                           yFract="0.28956193"
                           z3="7.47297"
                           zFract="0.3437024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51612"
                           xFract="0.29030295"
                           y3="3.50673"
                           yFract="0.78185868"
                           z3="7.77391"
                           zFract="0.35053424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82336"
                           xFract="0.78817809"
                           y3="1.29943"
                           yFract="0.28972023"
                           z3="7.72947"
                           zFract="0.34835329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1195"
                           xFract="0.7934687"
                           y3="3.50802"
                           yFract="0.7821463"
                           z3="7.93286"
                           zFract="0.35051443"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29566"
                           xFract="0.31198694"
                           y3="1.1870"
                           yFract="0.2646529"
                           z3="11.8447"
                           zFract="0.54986618"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77732"
                           xFract="0.88616433"
                           y3="2.07775"
                           yFract="0.46325405"
                           z3="12.75886"
                           zFract="0.58143443"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29588"
                           xFract="0.92692739"
                           y3="4.35412"
                           yFract="0.97079231"
                           z3="9.95351"
                           zFract="0.44097971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77474"
                           xFract="0.44789629"
                           y3="4.27868"
                           yFract="0.95397225"
                           z3="8.60484"
                           zFract="0.38479124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05467"
                           xFract="0.13503978"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.33377"
                           zFract="0.24740634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35612"
                           xFract="0.13636028"
                           y3="2.87358"
                           yFract="0.64069189"
                           z3="5.54421"
                           zFract="0.24980942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66926"
                           xFract="0.64065485"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.49185"
                           zFract="0.2473174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93938"
                           xFract="0.63795079"
                           y3="2.85403"
                           yFract="0.63633303"
                           z3="5.72956"
                           zFract="0.25112722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24422"
                           xFract="0.28964977"
                           y3="1.29858"
                           yFract="0.28953071"
                           z3="7.47263"
                           zFract="0.34368695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51577"
                           xFract="0.29024084"
                           y3="3.50668"
                           yFract="0.78184753"
                           z3="7.77407"
                           zFract="0.35054288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8233"
                           xFract="0.78817759"
                           y3="1.29933"
                           yFract="0.28969793"
                           z3="7.72952"
                           zFract="0.34835599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11939"
                           xFract="0.7934441"
                           y3="3.50805"
                           yFract="0.78215299"
                           z3="7.93311"
                           zFract="0.35052648"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29476"
                           xFract="0.3118718"
                           y3="1.18647"
                           yFract="0.26453473"
                           z3="11.84398"
                           zFract="0.54983571"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77623"
                           xFract="0.88598248"
                           y3="2.07749"
                           yFract="0.46319608"
                           z3="12.75821"
                           zFract="0.58140736"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29576"
                           xFract="0.92692307"
                           y3="4.35395"
                           yFract="0.97075441"
                           z3="9.95355"
                           zFract="0.44098223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77458"
                           xFract="0.4478487"
                           y3="4.27883"
                           yFract="0.95400569"
                           z3="8.60471"
                           zFract="0.38478533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05491"
                           xFract="0.13512617"
                           y3="0.61964"
                           yFract="0.13815461"
                           z3="5.3331"
                           zFract="0.24737466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35619"
                           xFract="0.13640269"
                           y3="2.87332"
                           yFract="0.64063392"
                           z3="5.54416"
                           zFract="0.2498073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66893"
                           xFract="0.64065769"
                           y3="0.61815"
                           yFract="0.1378224"
                           z3="5.49164"
                           zFract="0.24730946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93929"
                           xFract="0.63793339"
                           y3="2.85403"
                           yFract="0.63633303"
                           z3="5.73003"
                           zFract="0.25114964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24384"
                           xFract="0.28962184"
                           y3="1.29817"
                           yFract="0.2894393"
                           z3="7.47162"
                           zFract="0.34364111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51471"
                           xFract="0.29005479"
                           y3="3.50651"
                           yFract="0.78180963"
                           z3="7.77455"
                           zFract="0.35056885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8231"
                           xFract="0.78817447"
                           y3="1.29901"
                           yFract="0.28962659"
                           z3="7.72968"
                           zFract="0.34836464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11907"
                           xFract="0.79337446"
                           y3="3.50812"
                           yFract="0.78216859"
                           z3="7.93385"
                           zFract="0.35056218"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29204"
                           xFract="0.31152254"
                           y3="1.18488"
                           yFract="0.26418022"
                           z3="11.84183"
                           zFract="0.54974484"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77294"
                           xFract="0.88543416"
                           y3="2.0767"
                           yFract="0.46301994"
                           z3="12.75626"
                           zFract="0.58132623"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2954"
                           xFract="0.92691123"
                           y3="4.35343"
                           yFract="0.97063847"
                           z3="9.95366"
                           zFract="0.44098932"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7741"
                           xFract="0.44770703"
                           y3="4.27927"
                           yFract="0.95410379"
                           z3="8.60431"
                           zFract="0.38476712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05538"
                           xFract="0.13529811"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.33176"
                           zFract="0.24731134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35633"
                           xFract="0.13648751"
                           y3="2.8728"
                           yFract="0.64051798"
                           z3="5.54405"
                           zFract="0.24980258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66829"
                           xFract="0.64066612"
                           y3="0.61696"
                           yFract="0.13755708"
                           z3="5.49121"
                           zFract="0.24729302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93911"
                           xFract="0.63789748"
                           y3="2.85404"
                           yFract="0.63633526"
                           z3="5.73098"
                           zFract="0.25119494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24308"
                           xFract="0.28956598"
                           y3="1.29735"
                           yFract="0.28925647"
                           z3="7.4696"
                           zFract="0.34354943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51259"
                           xFract="0.28968158"
                           y3="3.50618"
                           yFract="0.78173605"
                           z3="7.77551"
                           zFract="0.35062078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8227"
                           xFract="0.78816711"
                           y3="1.29838"
                           yFract="0.28948612"
                           z3="7.72999"
                           zFract="0.34838147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11843"
                           xFract="0.79323296"
                           y3="3.50828"
                           yFract="0.78220427"
                           z3="7.93534"
                           zFract="0.35063401"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.28662"
                           xFract="0.31082898"
                           y3="1.18169"
                           yFract="0.26346898"
                           z3="11.83753"
                           zFract="0.54956307"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76637"
                           xFract="0.88433836"
                           y3="2.07513"
                           yFract="0.4626699"
                           z3="12.75236"
                           zFract="0.58116392"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29466"
                           xFract="0.92688367"
                           y3="4.35239"
                           yFract="0.97040659"
                           z3="9.95389"
                           zFract="0.44100404"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77314"
                           xFract="0.4474237"
                           y3="4.28015"
                           yFract="0.9543"
                           z3="8.60352"
                           zFract="0.38473117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05509"
                           xFract="0.13524204"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.33134"
                           zFract="0.24729237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3562"
                           xFract="0.13651902"
                           y3="2.87229"
                           yFract="0.64040427"
                           z3="5.54403"
                           zFract="0.24980286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66867"
                           xFract="0.64074625"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.49118"
                           zFract="0.24729061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93908"
                           xFract="0.63797386"
                           y3="2.8533"
                           yFract="0.63617027"
                           z3="5.73137"
                           zFract="0.25121465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24254"
                           xFract="0.28947158"
                           y3="1.29726"
                           yFract="0.28923641"
                           z3="7.46891"
                           zFract="0.3435186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51241"
                           xFract="0.28967122"
                           y3="3.50596"
                           yFract="0.781687"
                           z3="7.77573"
                           zFract="0.35063204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82259"
                           xFract="0.78815917"
                           y3="1.29826"
                           yFract="0.28945937"
                           z3="7.72965"
                           zFract="0.34836595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11785"
                           xFract="0.79315193"
                           y3="3.5080"
                           yFract="0.78214184"
                           z3="7.93572"
                           zFract="0.35065407"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.28389"
                           xFract="0.31042225"
                           y3="1.1806"
                           yFract="0.26322596"
                           z3="11.83586"
                           zFract="0.54949403"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7638"
                           xFract="0.88395701"
                           y3="2.07409"
                           yFract="0.46243802"
                           z3="12.75056"
                           zFract="0.58108821"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29429"
                           xFract="0.92683657"
                           y3="4.35217"
                           yFract="0.97035754"
                           z3="9.95459"
                           zFract="0.44103848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77251"
                           xFract="0.44728191"
                           y3="4.28033"
                           yFract="0.95434013"
                           z3="8.60323"
                           zFract="0.38471901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05423"
                           xFract="0.13507467"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.33009"
                           zFract="0.2472359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35581"
                           xFract="0.13661466"
                           y3="2.87075"
                           yFract="0.64006091"
                           z3="5.54397"
                           zFract="0.24980373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66983"
                           xFract="0.64099273"
                           y3="0.6167"
                           yFract="0.13749911"
                           z3="5.49107"
                           zFract="0.24728241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93899"
                           xFract="0.63820302"
                           y3="2.85108"
                           yFract="0.6356753"
                           z3="5.73256"
                           zFract="0.25127472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24093"
                           xFract="0.28918808"
                           y3="1.29701"
                           yFract="0.28918067"
                           z3="7.46686"
                           zFract="0.34342701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51188"
                           xFract="0.28964205"
                           y3="3.5053"
                           yFract="0.78153985"
                           z3="7.7764"
                           zFract="0.35066627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82227"
                           xFract="0.78813395"
                           y3="1.29793"
                           yFract="0.28938579"
                           z3="7.72866"
                           zFract="0.34832075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11611"
                           xFract="0.79290883"
                           y3="3.50716"
                           yFract="0.78195455"
                           z3="7.93685"
                           zFract="0.35071377"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.27572"
                           xFract="0.30920704"
                           y3="1.17732"
                           yFract="0.26249465"
                           z3="11.83084"
                           zFract="0.54928639"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75609"
                           xFract="0.88281407"
                           y3="2.07096"
                           yFract="0.46174015"
                           z3="12.74514"
                           zFract="0.58086013"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29317"
                           xFract="0.92669445"
                           y3="4.3515"
                           yFract="0.97020815"
                           z3="9.95672"
                           zFract="0.44114326"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7706"
                           xFract="0.44685601"
                           y3="4.28084"
                           yFract="0.95445384"
                           z3="8.60236"
                           zFract="0.38468265"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05394"
                           xFract="0.1350186"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.32966"
                           zFract="0.24721646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.13664534"
                           y3="2.87023"
                           yFract="0.63994497"
                           z3="5.54395"
                           zFract="0.24980406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67023"
                           xFract="0.64107672"
                           y3="0.61664"
                           yFract="0.13748573"
                           z3="5.49104"
                           zFract="0.24727994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93897"
                           xFract="0.63828356"
                           y3="2.85032"
                           yFract="0.63550585"
                           z3="5.73296"
                           zFract="0.25129491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24038"
                           xFract="0.28909175"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.46616"
                           zFract="0.34339574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5117"
                           xFract="0.28963169"
                           y3="3.50508"
                           yFract="0.7814908"
                           z3="7.77663"
                           zFract="0.350678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82216"
                           xFract="0.7881249"
                           y3="1.29782"
                           yFract="0.28936127"
                           z3="7.72832"
                           zFract="0.34830522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11552"
                           xFract="0.79282697"
                           y3="3.50687"
                           yFract="0.78188989"
                           z3="7.93723"
                           zFract="0.35073388"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.27294"
                           xFract="0.30879286"
                           y3="1.17621"
                           yFract="0.26224716"
                           z3="11.82913"
                           zFract="0.54921564"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75348"
                           xFract="0.8824272"
                           y3="2.0699"
                           yFract="0.46150382"
                           z3="12.7433"
                           zFract="0.58078268"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29279"
                           xFract="0.92664542"
                           y3="4.35128"
                           yFract="0.9701591"
                           z3="9.95744"
                           zFract="0.44117867"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76995"
                           xFract="0.44671036"
                           y3="4.28102"
                           yFract="0.95449397"
                           z3="8.60206"
                           zFract="0.38467008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05362"
                           xFract="0.13500227"
                           y3="0.61851"
                           yFract="0.13790266"
                           z3="5.33005"
                           zFract="0.24723646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35543"
                           xFract="0.13658451"
                           y3="2.87036"
                           yFract="0.63997396"
                           z3="5.54391"
                           zFract="0.24980265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67056"
                           xFract="0.64114163"
                           y3="0.61663"
                           yFract="0.1374835"
                           z3="5.49128"
                           zFract="0.24729032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93895"
                           xFract="0.63829414"
                           y3="2.85019"
                           yFract="0.63547687"
                           z3="5.73241"
                           zFract="0.25126925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2402"
                           xFract="0.28903696"
                           y3="1.2971"
                           yFract="0.28920073"
                           z3="7.46674"
                           zFract="0.34342331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51196"
                           xFract="0.28971194"
                           y3="3.50481"
                           yFract="0.7814306"
                           z3="7.77624"
                           zFract="0.35065931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82176"
                           xFract="0.78810977"
                           y3="1.29726"
                           yFract="0.28923641"
                           z3="7.72844"
                           zFract="0.34831297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11548"
                           xFract="0.79283812"
                           y3="3.5067"
                           yFract="0.78185199"
                           z3="7.93702"
                           zFract="0.35072438"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.27159"
                           xFract="0.30855963"
                           y3="1.17596"
                           yFract="0.26219142"
                           z3="11.82874"
                           zFract="0.54920156"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7527"
                           xFract="0.88235304"
                           y3="2.06921"
                           yFract="0.46134998"
                           z3="12.7426"
                           zFract="0.58075308"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29244"
                           xFract="0.92655777"
                           y3="4.35146"
                           yFract="0.97019924"
                           z3="9.95733"
                           zFract="0.44117419"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76959"
                           xFract="0.44665631"
                           y3="4.28088"
                           yFract="0.95446276"
                           z3="8.60232"
                           zFract="0.38468361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05288"
                           xFract="0.13496361"
                           y3="0.61757"
                           yFract="0.13769308"
                           z3="5.33094"
                           zFract="0.24728213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35489"
                           xFract="0.1364479"
                           y3="2.87065"
                           yFract="0.64003862"
                           z3="5.54382"
                           zFract="0.24979948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67133"
                           xFract="0.64129272"
                           y3="0.61661"
                           yFract="0.13747904"
                           z3="5.49183"
                           zFract="0.24731406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93891"
                           xFract="0.63831861"
                           y3="2.8499"
                           yFract="0.63541221"
                           z3="5.73115"
                           zFract="0.25121044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2398"
                           xFract="0.2889152"
                           y3="1.2975"
                           yFract="0.28928992"
                           z3="7.46807"
                           zFract="0.3434865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51254"
                           xFract="0.28989293"
                           y3="3.50419"
                           yFract="0.78129236"
                           z3="7.77536"
                           zFract="0.35061718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82085"
                           xFract="0.78807378"
                           y3="1.2960"
                           yFract="0.28895548"
                           z3="7.72872"
                           zFract="0.3483309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11539"
                           xFract="0.79286514"
                           y3="3.5063"
                           yFract="0.78176281"
                           z3="7.93654"
                           zFract="0.35070267"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26852"
                           xFract="0.30803164"
                           y3="1.17537"
                           yFract="0.26205988"
                           z3="11.82784"
                           zFract="0.54916897"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75094"
                           xFract="0.88218715"
                           y3="2.06764"
                           yFract="0.46099993"
                           z3="12.7410"
                           zFract="0.58068534"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29165"
                           xFract="0.92636061"
                           y3="4.35186"
                           yFract="0.97028842"
                           z3="9.95707"
                           zFract="0.44116354"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76878"
                           xFract="0.44653525"
                           y3="4.28056"
                           yFract="0.95439141"
                           z3="8.60289"
                           zFract="0.38471336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.0528"
                           xFract="0.13497146"
                           y3="0.61736"
                           yFract="0.13764626"
                           z3="5.33121"
                           zFract="0.24729544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35476"
                           xFract="0.13642277"
                           y3="2.87065"
                           yFract="0.64003862"
                           z3="5.5438"
                           zFract="0.24979891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67137"
                           xFract="0.64129823"
                           y3="0.61663"
                           yFract="0.1374835"
                           z3="5.49197"
                           zFract="0.24732051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93892"
                           xFract="0.6383261"
                           y3="2.84985"
                           yFract="0.63540106"
                           z3="5.73082"
                           zFract="0.25119494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23971"
                           xFract="0.28889003"
                           y3="1.29757"
                           yFract="0.28930553"
                           z3="7.46848"
                           zFract="0.34350598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51272"
                           xFract="0.2899455"
                           y3="3.50403"
                           yFract="0.78125669"
                           z3="7.77509"
                           zFract="0.3506042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82064"
                           xFract="0.78806649"
                           y3="1.2957"
                           yFract="0.28888859"
                           z3="7.72882"
                           zFract="0.34833672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11532"
                           xFract="0.79286383"
                           y3="3.50619"
                           yFract="0.78173828"
                           z3="7.93637"
                           zFract="0.35069504"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26807"
                           xFract="0.30798685"
                           y3="1.17499"
                           yFract="0.26197515"
                           z3="11.82752"
                           zFract="0.54915582"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75007"
                           xFract="0.88204339"
                           y3="2.06742"
                           yFract="0.46095088"
                           z3="12.74074"
                           zFract="0.58067596"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29139"
                           xFract="0.92629369"
                           y3="4.35201"
                           yFract="0.97032186"
                           z3="9.95695"
                           zFract="0.44115838"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76862"
                           xFract="0.44651987"
                           y3="4.28042"
                           yFract="0.9543602"
                           z3="8.60306"
                           zFract="0.38472207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05254"
                           xFract="0.13499117"
                           y3="0.61673"
                           yFract="0.1375058"
                           z3="5.3320"
                           zFract="0.24733449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35436"
                           xFract="0.13634432"
                           y3="2.87066"
                           yFract="0.64004085"
                           z3="5.54375"
                           zFract="0.24979769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67151"
                           xFract="0.64131863"
                           y3="0.61669"
                           yFract="0.13749688"
                           z3="5.4924"
                           zFract="0.24734028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93895"
                           xFract="0.63835078"
                           y3="2.84968"
                           yFract="0.63536316"
                           z3="5.72984"
                           zFract="0.25114893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23944"
                           xFract="0.28881561"
                           y3="1.29777"
                           yFract="0.28935012"
                           z3="7.4697"
                           zFract="0.34356395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51326"
                           xFract="0.29010209"
                           y3="3.50356"
                           yFract="0.7811519"
                           z3="7.77427"
                           zFract="0.35056476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8200"
                           xFract="0.78804272"
                           y3="1.2948"
                           yFract="0.28868793"
                           z3="7.72912"
                           zFract="0.34835422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11511"
                           xFract="0.79285988"
                           y3="3.50586"
                           yFract="0.7816647"
                           z3="7.93588"
                           zFract="0.3506731"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26673"
                           xFract="0.30785217"
                           y3="1.17387"
                           yFract="0.26172544"
                           z3="11.82658"
                           zFract="0.54911723"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74747"
                           xFract="0.8816107"
                           y3="2.06679"
                           yFract="0.46081041"
                           z3="12.73998"
                           zFract="0.58064868"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29061"
                           xFract="0.92609624"
                           y3="4.35243"
                           yFract="0.97041551"
                           z3="9.95659"
                           zFract="0.44114296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76813"
                           xFract="0.44647067"
                           y3="4.28001"
                           yFract="0.95426878"
                           z3="8.60355"
                           zFract="0.38474727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05203"
                           xFract="0.13503251"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.33358"
                           zFract="0.24741256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35357"
                           xFract="0.13618937"
                           y3="2.87068"
                           yFract="0.64004531"
                           z3="5.54366"
                           zFract="0.24979569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67177"
                           xFract="0.64135557"
                           y3="0.61681"
                           yFract="0.13752363"
                           z3="5.49327"
                           zFract="0.24738035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93902"
                           xFract="0.63839985"
                           y3="2.84936"
                           yFract="0.63529181"
                           z3="5.72789"
                           zFract="0.25105732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2389"
                           xFract="0.28866568"
                           y3="1.29818"
                           yFract="0.28944153"
                           z3="7.47214"
                           zFract="0.34367986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51435"
                           xFract="0.29041611"
                           y3="3.50263"
                           yFract="0.78094455"
                           z3="7.77264"
                           zFract="0.35048631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81873"
                           xFract="0.78799599"
                           y3="1.29301"
                           yFract="0.28828883"
                           z3="7.72972"
                           zFract="0.34838916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11467"
                           xFract="0.792847"
                           y3="3.50521"
                           yFract="0.78151978"
                           z3="7.9349"
                           zFract="0.35062924"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26404"
                           xFract="0.30758201"
                           y3="1.17162"
                           yFract="0.26122378"
                           z3="11.82469"
                           zFract="0.54903964"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74226"
                           xFract="0.88074339"
                           y3="2.06553"
                           yFract="0.46052948"
                           z3="12.73845"
                           zFract="0.58059368"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28905"
                           xFract="0.92570136"
                           y3="4.35327"
                           yFract="0.97060279"
                           z3="9.95586"
                           zFract="0.44111164"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76715"
                           xFract="0.44637228"
                           y3="4.27919"
                           yFract="0.95408596"
                           z3="8.60453"
                           zFract="0.38479768"/>
                  </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"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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="1.05231"
                           xFract="0.13501001"
                           y3="0.61616"
                           yFract="0.13737871"
                           z3="5.33272"
                           zFract="0.24737006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3540"
                           xFract="0.13627362"
                           y3="2.87067"
                           yFract="0.64004308"
                           z3="5.54371"
                           zFract="0.24979683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67163"
                           xFract="0.64133517"
                           y3="0.61675"
                           yFract="0.13751026"
                           z3="5.49279"
                           zFract="0.24735823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93898"
                           xFract="0.63837324"
                           y3="2.84953"
                           yFract="0.63532971"
                           z3="5.72896"
                           zFract="0.2511076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23919"
                           xFract="0.28874618"
                           y3="1.29796"
                           yFract="0.28939248"
                           z3="7.47081"
                           zFract="0.34361669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51376"
                           xFract="0.2902454"
                           y3="3.50314"
                           yFract="0.78105825"
                           z3="7.77353"
                           zFract="0.35052913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81942"
                           xFract="0.78802055"
                           y3="1.29399"
                           yFract="0.28850733"
                           z3="7.72939"
                           zFract="0.34836997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11491"
                           xFract="0.79285342"
                           y3="3.50557"
                           yFract="0.78160005"
                           z3="7.93543"
                           zFract="0.35065294"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26551"
                           xFract="0.3077296"
                           y3="1.17285"
                           yFract="0.26149802"
                           z3="11.82572"
                           zFract="0.54908191"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7451"
                           xFract="0.88121581"
                           y3="2.06622"
                           yFract="0.46068333"
                           z3="12.73929"
                           zFract="0.58062394"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2899"
                           xFract="0.92591678"
                           y3="4.35281"
                           yFract="0.97050023"
                           z3="9.95626"
                           zFract="0.44112881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76768"
                           xFract="0.44642477"
                           y3="4.27964"
                           yFract="0.95418629"
                           z3="8.6040"
                           zFract="0.38477041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05252"
                           xFract="0.13505949"
                           y3="0.61608"
                           yFract="0.13736087"
                           z3="5.33308"
                           zFract="0.24738656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35384"
                           xFract="0.13628044"
                           y3="2.87033"
                           yFract="0.63996727"
                           z3="5.54375"
                           zFract="0.24979974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67118"
                           xFract="0.64123595"
                           y3="0.61686"
                           yFract="0.13753478"
                           z3="5.49293"
                           zFract="0.24736594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.63839788"
                           y3="2.84943"
                           yFract="0.63530742"
                           z3="5.72868"
                           zFract="0.25109437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23905"
                           xFract="0.28873244"
                           y3="1.29784"
                           yFract="0.28936572"
                           z3="7.47136"
                           zFract="0.34364322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51394"
                           xFract="0.2903002"
                           y3="3.50296"
                           yFract="0.78101812"
                           z3="7.77312"
                           zFract="0.35050958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81927"
                           xFract="0.78801265"
                           y3="1.2938"
                           yFract="0.28846497"
                           z3="7.72949"
                           zFract="0.34837544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11459"
                           xFract="0.79281488"
                           y3="3.50536"
                           yFract="0.78155322"
                           z3="7.93515"
                           zFract="0.35064101"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26433"
                           xFract="0.30756366"
                           y3="1.17229"
                           yFract="0.26137316"
                           z3="11.82536"
                           zFract="0.54906928"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74395"
                           xFract="0.88104902"
                           y3="2.06572"
                           yFract="0.46057185"
                           z3="12.73872"
                           zFract="0.58060121"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28944"
                           xFract="0.92580452"
                           y3="4.35302"
                           yFract="0.97054705"
                           z3="9.95613"
                           zFract="0.44112366"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76756"
                           xFract="0.44644266"
                           y3="4.27927"
                           yFract="0.95410379"
                           z3="8.6042"
                           zFract="0.3847808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05315"
                           xFract="0.13521016"
                           y3="0.61582"
                           yFract="0.1373029"
                           z3="5.33416"
                           zFract="0.24743609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35337"
                           xFract="0.13630508"
                           y3="2.86929"
                           yFract="0.63973539"
                           z3="5.54386"
                           zFract="0.24980802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66986"
                           xFract="0.64094077"
                           y3="0.61722"
                           yFract="0.13761505"
                           z3="5.49334"
                           zFract="0.24738848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.63846904"
                           y3="2.84912"
                           yFract="0.6352383"
                           z3="5.72784"
                           zFract="0.25105473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23864"
                           xFract="0.28869316"
                           y3="1.29748"
                           yFract="0.28928546"
                           z3="7.47301"
                           zFract="0.3437228"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51447"
                           xFract="0.29046374"
                           y3="3.50241"
                           yFract="0.78089549"
                           z3="7.77187"
                           zFract="0.35045003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81883"
                           xFract="0.78799089"
                           y3="1.29323"
                           yFract="0.28833788"
                           z3="7.72978"
                           zFract="0.34839133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11362"
                           xFract="0.79269399"
                           y3="3.50476"
                           yFract="0.78141945"
                           z3="7.93428"
                           zFract="0.35060379"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26082"
                           xFract="0.30707277"
                           y3="1.1706"
                           yFract="0.26099636"
                           z3="11.8243"
                           zFract="0.54903225"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7405"
                           xFract="0.88054752"
                           y3="2.06423"
                           yFract="0.46023964"
                           z3="12.7370"
                           zFract="0.58053256"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28803"
                           xFract="0.92546307"
                           y3="4.35364"
                           yFract="0.97068529"
                           z3="9.95576"
                           zFract="0.44110925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7672"
                           xFract="0.44649634"
                           y3="4.27816"
                           yFract="0.95385631"
                           z3="8.60481"
                           zFract="0.38481246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0544"
                           xFract="0.13550847"
                           y3="0.61531"
                           yFract="0.13718919"
                           z3="5.33631"
                           zFract="0.24753471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35242"
                           xFract="0.13635243"
                           y3="2.86721"
                           yFract="0.63927164"
                           z3="5.54408"
                           zFract="0.24982461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6672"
                           xFract="0.64034655"
                           y3="0.61794"
                           yFract="0.13777558"
                           z3="5.49415"
                           zFract="0.24743314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93963"
                           xFract="0.63861441"
                           y3="2.84849"
                           yFract="0.63509783"
                           z3="5.72617"
                           zFract="0.25097592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23782"
                           xFract="0.28861459"
                           y3="1.29676"
                           yFract="0.28912493"
                           z3="7.47631"
                           zFract="0.34388197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51554"
                           xFract="0.29079166"
                           y3="3.50132"
                           yFract="0.78065247"
                           z3="7.76938"
                           zFract="0.35033136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81794"
                           xFract="0.78794655"
                           y3="1.29208"
                           yFract="0.28808148"
                           z3="7.73035"
                           zFract="0.3484227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11168"
                           xFract="0.79245331"
                           y3="3.50355"
                           yFract="0.78114967"
                           z3="7.93254"
                           zFract="0.35052937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25378"
                           xFract="0.30608491"
                           y3="1.16724"
                           yFract="0.26024722"
                           z3="11.82216"
                           zFract="0.54895727"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73361"
                           xFract="0.87954644"
                           y3="2.06125"
                           yFract="0.45957522"
                           z3="12.73358"
                           zFract="0.58039617"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28522"
                           xFract="0.92478099"
                           y3="4.35489"
                           yFract="0.97096399"
                           z3="9.95502"
                           zFract="0.44108038"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76648"
                           xFract="0.44660259"
                           y3="4.27595"
                           yFract="0.95336357"
                           z3="8.60602"
                           zFract="0.38487527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05387"
                           xFract="0.13538268"
                           y3="0.61552"
                           yFract="0.13723602"
                           z3="5.3354"
                           zFract="0.24749298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35282"
                           xFract="0.13633203"
                           y3="2.86809"
                           yFract="0.63946784"
                           z3="5.54399"
                           zFract="0.24981774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66832"
                           xFract="0.6405964"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.49381"
                           zFract="0.24741438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93946"
                           xFract="0.63855155"
                           y3="2.84876"
                           yFract="0.63515803"
                           z3="5.72688"
                           zFract="0.25100943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23816"
                           xFract="0.28864701"
                           y3="1.29706"
                           yFract="0.28919182"
                           z3="7.47492"
                           zFract="0.34381495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51509"
                           xFract="0.29065358"
                           y3="3.50178"
                           yFract="0.78075503"
                           z3="7.77043"
                           zFract="0.3503814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81832"
                           xFract="0.78796671"
                           y3="1.29256"
                           yFract="0.2881885"
                           z3="7.73011"
                           zFract="0.34840948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1125"
                           xFract="0.7925552"
                           y3="3.50406"
                           yFract="0.78126338"
                           z3="7.93327"
                           zFract="0.35056057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25675"
                           xFract="0.30650138"
                           y3="1.16866"
                           yFract="0.26056382"
                           z3="11.82306"
                           zFract="0.54898877"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73652"
                           xFract="0.87996909"
                           y3="2.06251"
                           yFract="0.45985615"
                           z3="12.73502"
                           zFract="0.58045356"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28641"
                           xFract="0.92506991"
                           y3="4.35436"
                           yFract="0.97084582"
                           z3="9.95533"
                           zFract="0.44109245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76679"
                           xFract="0.44655812"
                           y3="4.27689"
                           yFract="0.95357315"
                           z3="8.60551"
                           zFract="0.38484876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05378"
                           xFract="0.13535417"
                           y3="0.61562"
                           yFract="0.13725831"
                           z3="5.33526"
                           zFract="0.24748648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35275"
                           xFract="0.13636625"
                           y3="2.86766"
                           yFract="0.63937197"
                           z3="5.54424"
                           zFract="0.24983045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66798"
                           xFract="0.64053955"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.4937"
                           zFract="0.24741031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93945"
                           xFract="0.63862847"
                           y3="2.84805"
                           yFract="0.63499973"
                           z3="5.72695"
                           zFract="0.25101395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23783"
                           xFract="0.28864429"
                           y3="1.29651"
                           yFract="0.28906919"
                           z3="7.47573"
                           zFract="0.34385501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51433"
                           xFract="0.29051997"
                           y3="3.50166"
                           yFract="0.78072827"
                           z3="7.77017"
                           zFract="0.35037153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81847"
                           xFract="0.78798238"
                           y3="1.29268"
                           yFract="0.28821525"
                           z3="7.72983"
                           zFract="0.34839565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11225"
                           xFract="0.79255351"
                           y3="3.50364"
                           yFract="0.78116973"
                           z3="7.93309"
                           zFract="0.35055351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25317"
                           xFract="0.305917"
                           y3="1.16769"
                           yFract="0.26034755"
                           z3="11.82226"
                           zFract="0.548963"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7343"
                           xFract="0.87970761"
                           y3="2.0610"
                           yFract="0.45951948"
                           z3="12.73364"
                           zFract="0.58039742"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28583"
                           xFract="0.92492779"
                           y3="4.35463"
                           yFract="0.97090602"
                           z3="9.95511"
                           zFract="0.4410833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76655"
                           xFract="0.446635"
                           y3="4.27578"
                           yFract="0.95332566"
                           z3="8.60577"
                           zFract="0.38486357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05368"
                           xFract="0.13532373"
                           y3="0.61572"
                           yFract="0.13728061"
                           z3="5.33511"
                           zFract="0.24747952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35268"
                           xFract="0.1364027"
                           y3="2.86721"
                           yFract="0.63927164"
                           z3="5.54451"
                           zFract="0.24984413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66761"
                           xFract="0.64047802"
                           y3="0.61747"
                           yFract="0.13767079"
                           z3="5.49359"
                           zFract="0.24740634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93944"
                           xFract="0.63870873"
                           y3="2.84731"
                           yFract="0.63483474"
                           z3="5.72703"
                           zFract="0.25101898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23747"
                           xFract="0.28864022"
                           y3="1.29592"
                           yFract="0.28893764"
                           z3="7.4766"
                           zFract="0.34389805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51352"
                           xFract="0.29037893"
                           y3="3.50152"
                           yFract="0.78069706"
                           z3="7.7699"
                           zFract="0.35036137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81863"
                           xFract="0.78799887"
                           y3="1.29281"
                           yFract="0.28824424"
                           z3="7.72953"
                           zFract="0.34838082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11199"
                           xFract="0.79255323"
                           y3="3.50319"
                           yFract="0.7810694"
                           z3="7.93289"
                           zFract="0.35054558"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.24935"
                           xFract="0.30529176"
                           y3="1.16667"
                           yFract="0.26012013"
                           z3="11.82141"
                           zFract="0.54893565"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73193"
                           xFract="0.87942712"
                           y3="2.0594"
                           yFract="0.45916274"
                           z3="12.73217"
                           zFract="0.58033762"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28522"
                           xFract="0.92477766"
                           y3="4.35492"
                           yFract="0.97097068"
                           z3="9.95487"
                           zFract="0.44107326"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7663"
                           xFract="0.44671773"
                           y3="4.2746"
                           yFract="0.95306257"
                           z3="8.60604"
                           zFract="0.38487899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05354"
                           xFract="0.13529556"
                           y3="0.61573"
                           yFract="0.13728284"
                           z3="5.33487"
                           zFract="0.2474686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35269"
                           xFract="0.13641907"
                           y3="2.86708"
                           yFract="0.63924265"
                           z3="5.54465"
                           zFract="0.24985092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66756"
                           xFract="0.64048612"
                           y3="0.61731"
                           yFract="0.13763511"
                           z3="5.49349"
                           zFract="0.24740204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93937"
                           xFract="0.63873184"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.72715"
                           zFract="0.25102539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23733"
                           xFract="0.28865314"
                           y3="1.29556"
                           yFract="0.28885738"
                           z3="7.47688"
                           zFract="0.34391226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51297"
                           xFract="0.29027482"
                           y3="3.5015"
                           yFract="0.7806926"
                           z3="7.76992"
                           zFract="0.35036394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81872"
                           xFract="0.78800295"
                           y3="1.29293"
                           yFract="0.28827099"
                           z3="7.72931"
                           zFract="0.34836999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11196"
                           xFract="0.79256631"
                           y3="3.50302"
                           yFract="0.7810315"
                           z3="7.93288"
                           zFract="0.35054548"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.24786"
                           xFract="0.305097"
                           y3="1.16583"
                           yFract="0.25993284"
                           z3="11.82081"
                           zFract="0.54891306"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73022"
                           xFract="0.87915205"
                           y3="2.0589"
                           yFract="0.45905126"
                           z3="12.73167"
                           zFract="0.58031982"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2850"
                           xFract="0.92471957"
                           y3="4.35506"
                           yFract="0.97100189"
                           z3="9.95478"
                           zFract="0.44106941"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76614"
                           xFract="0.44675898"
                           y3="4.27395"
                           yFract="0.95291765"
                           z3="8.60611"
                           zFract="0.38488384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05311"
                           xFract="0.13521021"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.33414"
                           zFract="0.24743538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35272"
                           xFract="0.13646596"
                           y3="2.86671"
                           yFract="0.63916016"
                           z3="5.54508"
                           zFract="0.24987173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66742"
                           xFract="0.64051459"
                           y3="0.61681"
                           yFract="0.13752363"
                           z3="5.49321"
                           zFract="0.24739008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93917"
                           xFract="0.63880313"
                           y3="2.84599"
                           yFract="0.63454044"
                           z3="5.72751"
                           zFract="0.2510446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23689"
                           xFract="0.28868691"
                           y3="1.29449"
                           yFract="0.28861881"
                           z3="7.47772"
                           zFract="0.34395492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5113"
                           xFract="0.28996084"
                           y3="3.50142"
                           yFract="0.78067476"
                           z3="7.76998"
                           zFract="0.35037172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81899"
                           xFract="0.78801405"
                           y3="1.2933"
                           yFract="0.28835349"
                           z3="7.72864"
                           zFract="0.348337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11185"
                           xFract="0.79260168"
                           y3="3.50251"
                           yFract="0.78091779"
                           z3="7.93287"
                           zFract="0.35054618"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.24339"
                           xFract="0.3045138"
                           y3="1.1633"
                           yFract="0.25936876"
                           z3="11.81903"
                           zFract="0.54884626"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72508"
                           xFract="0.87832271"
                           y3="2.05742"
                           yFract="0.45872128"
                           z3="12.73017"
                           zFract="0.5802664"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28437"
                           xFract="0.92455113"
                           y3="4.35548"
                           yFract="0.97109553"
                           z3="9.95452"
                           zFract="0.44105827"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76566"
                           xFract="0.44688054"
                           y3="4.27202"
                           yFract="0.95248734"
                           z3="8.60631"
                           zFract="0.38489788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05224"
                           xFract="0.13503757"
                           y3="0.61579"
                           yFract="0.13729622"
                           z3="5.33268"
                           zFract="0.24736899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35278"
                           xFract="0.13655975"
                           y3="2.86597"
                           yFract="0.63899517"
                           z3="5.54594"
                           zFract="0.24991334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66715"
                           xFract="0.64057234"
                           y3="0.61582"
                           yFract="0.1373029"
                           z3="5.49265"
                           zFract="0.24736611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93877"
                           xFract="0.63894459"
                           y3="2.84402"
                           yFract="0.63410121"
                           z3="5.72824"
                           zFract="0.25108346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23601"
                           xFract="0.28875556"
                           y3="1.29234"
                           yFract="0.28813945"
                           z3="7.47939"
                           zFract="0.34403979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50798"
                           xFract="0.28933676"
                           y3="3.50126"
                           yFract="0.78063909"
                           z3="7.7701"
                           zFract="0.35038722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81952"
                           xFract="0.78803544"
                           y3="1.29403"
                           yFract="0.28851625"
                           z3="7.7273"
                           zFract="0.34827107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11165"
                           xFract="0.7926763"
                           y3="3.50149"
                           yFract="0.78069037"
                           z3="7.93284"
                           zFract="0.35054704"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23445"
                           xFract="0.30334741"
                           y3="1.15824"
                           yFract="0.25824058"
                           z3="11.81546"
                           zFract="0.54871218"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71481"
                           xFract="0.87666597"
                           y3="2.05446"
                           yFract="0.45806132"
                           z3="12.72717"
                           zFract="0.58015952"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2831"
                           xFract="0.92421342"
                           y3="4.35631"
                           yFract="0.97128059"
                           z3="9.95399"
                           zFract="0.44103556"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76472"
                           xFract="0.44712862"
                           y3="4.26815"
                           yFract="0.95162448"
                           z3="8.60672"
                           zFract="0.38492638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05266"
                           xFract="0.13512099"
                           y3="0.61577"
                           yFract="0.13729176"
                           z3="5.33338"
                           zFract="0.24740082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35275"
                           xFract="0.13651396"
                           y3="2.86633"
                           yFract="0.63907543"
                           z3="5.54552"
                           zFract="0.24989302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66728"
                           xFract="0.64054416"
                           y3="0.6163"
                           yFract="0.13740992"
                           z3="5.49292"
                           zFract="0.24737766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93896"
                           xFract="0.63887581"
                           y3="2.84497"
                           yFract="0.63431302"
                           z3="5.72789"
                           zFract="0.25106483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23644"
                           xFract="0.28872319"
                           y3="1.29338"
                           yFract="0.28837133"
                           z3="7.47858"
                           zFract="0.34399862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50959"
                           xFract="0.28963913"
                           y3="3.50134"
                           yFract="0.78065693"
                           z3="7.77004"
                           zFract="0.35037962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81926"
                           xFract="0.78802516"
                           y3="1.29367"
                           yFract="0.28843598"
                           z3="7.72795"
                           zFract="0.34830307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11175"
                           xFract="0.79264121"
                           y3="3.50198"
                           yFract="0.78079962"
                           z3="7.93285"
                           zFract="0.35054641"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23877"
                           xFract="0.3039116"
                           y3="1.16068"
                           yFract="0.2587846"
                           z3="11.81719"
                           zFract="0.54877721"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71977"
                           xFract="0.87746606"
                           y3="2.05589"
                           yFract="0.45838015"
                           z3="12.72862"
                           zFract="0.58021119"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28371"
                           xFract="0.92437578"
                           y3="4.35591"
                           yFract="0.97119141"
                           z3="9.95424"
                           zFract="0.44104626"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76518"
                           xFract="0.44700986"
                           y3="4.27002"
                           yFract="0.95204142"
                           z3="8.60652"
                           zFract="0.3849125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0526"
                           xFract="0.13514159"
                           y3="0.61548"
                           yFract="0.1372271"
                           z3="5.33318"
                           zFract="0.24739204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35277"
                           xFract="0.13651894"
                           y3="2.86632"
                           yFract="0.6390732"
                           z3="5.54553"
                           zFract="0.24989345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66732"
                           xFract="0.64059854"
                           y3="0.61588"
                           yFract="0.13731628"
                           z3="5.49299"
                           zFract="0.24738155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9387"
                           xFract="0.63879112"
                           y3="2.84528"
                           yFract="0.63438213"
                           z3="5.72791"
                           zFract="0.251066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23662"
                           xFract="0.28879575"
                           y3="1.29304"
                           yFract="0.28829552"
                           z3="7.47807"
                           zFract="0.34397462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50947"
                           xFract="0.2896226"
                           y3="3.50128"
                           yFract="0.78064355"
                           z3="7.77031"
                           zFract="0.35039279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81896"
                           xFract="0.78796938"
                           y3="1.29365"
                           yFract="0.28843152"
                           z3="7.72782"
                           zFract="0.34829784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11174"
                           xFract="0.7926304"
                           y3="3.50206"
                           yFract="0.78081746"
                           z3="7.93302"
                           zFract="0.35055432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.2377"
                           xFract="0.30375916"
                           y3="1.16019"
                           yFract="0.25867535"
                           z3="11.8170"
                           zFract="0.54877215"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71877"
                           xFract="0.87730272"
                           y3="2.05562"
                           yFract="0.45831996"
                           z3="12.72829"
                           zFract="0.58019897"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28362"
                           xFract="0.92434949"
                           y3="4.35599"
                           yFract="0.97120924"
                           z3="9.95432"
                           zFract="0.44105015"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7649"
                           xFract="0.44700793"
                           y3="4.26955"
                           yFract="0.95193663"
                           z3="8.60637"
                           zFract="0.38490703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05241"
                           xFract="0.1352026"
                           y3="0.6146"
                           yFract="0.13703089"
                           z3="5.33258"
                           zFract="0.24736577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.1365347"
                           y3="2.8663"
                           yFract="0.63906874"
                           z3="5.54557"
                           zFract="0.24989517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66744"
                           xFract="0.6407639"
                           y3="0.6146"
                           yFract="0.13703089"
                           z3="5.4932"
                           zFract="0.24739324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93791"
                           xFract="0.63853399"
                           y3="2.84622"
                           yFract="0.63459172"
                           z3="5.7280"
                           zFract="0.25107095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23718"
                           xFract="0.28901508"
                           y3="1.29204"
                           yFract="0.28807256"
                           z3="7.47655"
                           zFract="0.34390301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50913"
                           xFract="0.28957797"
                           y3="3.50109"
                           yFract="0.78060119"
                           z3="7.77113"
                           zFract="0.35043275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81804"
                           xFract="0.78779818"
                           y3="1.29359"
                           yFract="0.28841815"
                           z3="7.72746"
                           zFract="0.34828362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11171"
                           xFract="0.79259905"
                           y3="3.50229"
                           yFract="0.78086874"
                           z3="7.93353"
                           zFract="0.35057807"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23448"
                           xFract="0.3032999"
                           y3="1.15872"
                           yFract="0.2583476"
                           z3="11.81645"
                           zFract="0.54875797"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71577"
                           xFract="0.87681491"
                           y3="2.05479"
                           yFract="0.4581349"
                           z3="12.72731"
                           zFract="0.5801628"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28335"
                           xFract="0.92427175"
                           y3="4.35622"
                           yFract="0.97126052"
                           z3="9.95456"
                           zFract="0.44106187"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76409"
                           xFract="0.44700904"
                           y3="4.26813"
                           yFract="0.95162002"
                           z3="8.60589"
                           zFract="0.3848891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05232"
                           xFract="0.13523184"
                           y3="0.61418"
                           yFract="0.13693725"
                           z3="5.33229"
                           zFract="0.24735306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35288"
                           xFract="0.13654243"
                           y3="2.8663"
                           yFract="0.63906874"
                           z3="5.54559"
                           zFract="0.249896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6675"
                           xFract="0.64084325"
                           y3="0.61399"
                           yFract="0.13689489"
                           z3="5.4933"
                           zFract="0.2473988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93752"
                           xFract="0.63840861"
                           y3="2.84667"
                           yFract="0.63469205"
                           z3="5.72804"
                           zFract="0.25107321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23744"
                           xFract="0.28911976"
                           y3="1.29155"
                           yFract="0.28796331"
                           z3="7.47581"
                           zFract="0.34386819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50896"
                           xFract="0.2895551"
                           y3="3.5010"
                           yFract="0.78058112"
                           z3="7.77153"
                           zFract="0.35045225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81759"
                           xFract="0.78771451"
                           y3="1.29356"
                           yFract="0.28841146"
                           z3="7.72729"
                           zFract="0.34827696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1117"
                           xFract="0.7925849"
                           y3="3.5024"
                           yFract="0.78089326"
                           z3="7.93378"
                           zFract="0.3505897"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23291"
                           xFract="0.30307523"
                           y3="1.15801"
                           yFract="0.2581893"
                           z3="11.81619"
                           zFract="0.54875143"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71432"
                           xFract="0.87658012"
                           y3="2.05438"
                           yFract="0.45804349"
                           z3="12.72683"
                           zFract="0.58014504"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28322"
                           xFract="0.92423329"
                           y3="4.35634"
                           yFract="0.97128728"
                           z3="9.95468"
                           zFract="0.4410677"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7637"
                           xFract="0.44701028"
                           y3="4.26744"
                           yFract="0.95146618"
                           z3="8.60567"
                           zFract="0.38488101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05228"
                           xFract="0.13524299"
                           y3="0.61401"
                           yFract="0.13689935"
                           z3="5.33217"
                           zFract="0.2473478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35289"
                           xFract="0.13654547"
                           y3="2.86629"
                           yFract="0.63906651"
                           z3="5.5456"
                           zFract="0.24989646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66752"
                           xFract="0.64087488"
                           y3="0.61374"
                           yFract="0.13683915"
                           z3="5.49334"
                           zFract="0.24740104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93737"
                           xFract="0.63835962"
                           y3="2.84685"
                           yFract="0.63473218"
                           z3="5.72806"
                           zFract="0.25107429"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23755"
                           xFract="0.28916213"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.47551"
                           zFract="0.34385404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5089"
                           xFract="0.28954683"
                           y3="3.50097"
                           yFract="0.78057443"
                           z3="7.77169"
                           zFract="0.35046002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81741"
                           xFract="0.78768083"
                           y3="1.29355"
                           yFract="0.28840923"
                           z3="7.72722"
                           zFract="0.34827419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11169"
                           xFract="0.79257741"
                           y3="3.50245"
                           yFract="0.78090441"
                           z3="7.93388"
                           zFract="0.35059436"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23229"
                           xFract="0.30298758"
                           y3="1.15772"
                           yFract="0.25812464"
                           z3="11.81608"
                           zFract="0.54874851"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71374"
                           xFract="0.87648576"
                           y3="2.05422"
                           yFract="0.45800781"
                           z3="12.72664"
                           zFract="0.58013802"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28317"
                           xFract="0.92421807"
                           y3="4.35639"
                           yFract="0.97129843"
                           z3="9.95472"
                           zFract="0.44106964"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76354"
                           xFract="0.44700933"
                           y3="4.26717"
                           yFract="0.95140598"
                           z3="8.60557"
                           zFract="0.3848772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05208"
                           xFract="0.13519655"
                           y3="0.61408"
                           yFract="0.13691495"
                           z3="5.33218"
                           zFract="0.24734873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35256"
                           xFract="0.13652388"
                           y3="2.86591"
                           yFract="0.63898179"
                           z3="5.54545"
                           zFract="0.24989097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66779"
                           xFract="0.64093707"
                           y3="0.61365"
                           yFract="0.13681908"
                           z3="5.49303"
                           zFract="0.2473858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93715"
                           xFract="0.63830154"
                           y3="2.84699"
                           yFract="0.6347634"
                           z3="5.72816"
                           zFract="0.25107941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2373"
                           xFract="0.28912602"
                           y3="1.29125"
                           yFract="0.28789642"
                           z3="7.47445"
                           zFract="0.34380497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5086"
                           xFract="0.28953992"
                           y3="3.50051"
                           yFract="0.78047187"
                           z3="7.77199"
                           zFract="0.3504758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81736"
                           xFract="0.78767338"
                           y3="1.29353"
                           yFract="0.28840477"
                           z3="7.72711"
                           zFract="0.34826918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1119"
                           xFract="0.79267354"
                           y3="3.50195"
                           yFract="0.78079293"
                           z3="7.93417"
                           zFract="0.35060826"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.23106"
                           xFract="0.30277866"
                           y3="1.15746"
                           yFract="0.25806667"
                           z3="11.81614"
                           zFract="0.54875532"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71303"
                           xFract="0.87639292"
                           y3="2.05382"
                           yFract="0.45791863"
                           z3="12.72612"
                           zFract="0.58011622"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2830"
                           xFract="0.92419076"
                           y3="4.35634"
                           yFract="0.97128728"
                           z3="9.95492"
                           zFract="0.44107965"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76329"
                           xFract="0.446961"
                           y3="4.26717"
                           yFract="0.95140598"
                           z3="8.60551"
                           zFract="0.3848751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu16">
                     <atomArray count="1 3 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</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">-27.42358243</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-27.43126374</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-27.42614286</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7761</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2270240E-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="1.05208"
                        xFract="0.13519655"
                        y3="0.61408"
                        yFract="0.13691495"
                        z3="5.33218"
                        zFract="0.24734873"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35256"
                        xFract="0.13652388"
                        y3="2.86591"
                        yFract="0.63898179"
                        z3="5.54545"
                        zFract="0.24989097"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66779"
                        xFract="0.64093707"
                        y3="0.61365"
                        yFract="0.13681908"
                        z3="5.49303"
                        zFract="0.2473858"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93715"
                        xFract="0.63830154"
                        y3="2.84699"
                        yFract="0.6347634"
                        z3="5.72816"
                        zFract="0.25107941"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2373"
                        xFract="0.28912602"
                        y3="1.29125"
                        yFract="0.28789642"
                        z3="7.47445"
                        zFract="0.34380497"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5086"
                        xFract="0.28953992"
                        y3="3.50051"
                        yFract="0.78047187"
                        z3="7.77199"
                        zFract="0.3504758"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81736"
                        xFract="0.78767338"
                        y3="1.29353"
                        yFract="0.28840477"
                        z3="7.72711"
                        zFract="0.34826918"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1119"
                        xFract="0.79267354"
                        y3="3.50195"
                        yFract="0.78079293"
                        z3="7.93417"
                        zFract="0.35060826"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="2.23106"
                        xFract="0.30277866"
                        y3="1.15746"
                        yFract="0.25806667"
                        z3="11.81614"
                        zFract="0.54875532"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.71303"
                        xFract="0.87639292"
                        y3="2.05382"
                        yFract="0.45791863"
                        z3="12.72612"
                        zFract="0.58011622"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.2830"
                        xFract="0.92419076"
                        y3="4.35634"
                        yFract="0.97128728"
                        z3="9.95492"
                        zFract="0.44107965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76329"
                        xFract="0.446961"
                        y3="4.26717"
                        yFract="0.95140598"
                        z3="8.60551"
                        zFract="0.3848751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="HCl3Cu16">
                  <atomArray count="1 3 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
